1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-5-chloro-4-methylbenzenesulfonate

2.1.2 InChI

InChI=1S/C11H14ClN3O6S.Na/c1-5-7(12)2-6(22(19,20)21)3-9(5)15-11(18)14-4-8(13)10(16)17;/h2-3,8H,4,13H2,1H3,(H,16,17)(H2,14,15,18)(H,19,20,21);/q;+1/p-1/t8-;/m0./s1

2.1.3 InChI Key

KUQQRUUFBPFDOW-QRPNPIFTSA-M

2.1.4 Canonical SMILES

CC1=C(C=C(C=C1Cl)S(=O)(=O)[O-])NC(=O)NCC(C(=O)O)N.[Na+]

2.1.5 Isomeric SMILES

CC1=C(C=C(C=C1Cl)S(=O)(=O)[O-])NC(=O)NC[C@@H](C(=O)O)N.[Na+]

2.2 Other Identifiers

2.2.1 UNII

69ZD4T6DW3

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 69zd4t6dw3

2. 2052969-18-1

3. L-alanine, 3-((((3-chloro-2-methyl-5-sulfophenyl)amino)carbonyl)amino)-, Sodium Salt (1:1)

4. Unii-69zd4t6dw3

5. Schembl22578428

2.4 Create Date

2019-12-06

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₃ClN₃NaO₆S
Molecular Weight	373.75 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	170
Heavy Atom Count	23
Formal Charge	0
Complexity	528
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Upacicalcet Sodium

Upacicalcet Sodium

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