2-chloroacetaldehyde;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid

C18H20ClNO5S — CID 87106127

IUPAC2-chloroacetaldehyde;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1.O=CCCl
InChIInChI=1S/C16H17NO4S.C2H3ClO/c1-12-7-9-14(10-8-12)22(20,21)17-15(16(18)19)11-13-5-3-2-4-6-13;3-1-2-4/h2-10,15,17H,11H2,1H3,(H,18,19);2H,1H2/t15-;/m0./s1
InChIKeyGSLCYBAANVKSSM-RSAXXLAASA-N
MW397.88 g/mol
LogP2.39
Rot. Bonds7

About 2-chloroacetaldehyde;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid

2-chloroacetaldehyde;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid (PubChem CID 87106127) has the molecular formula C18H20ClNO5S and a molecular weight of 397.88 g/mol. Its IUPAC name is 2-chloroacetaldehyde;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-chloroacetaldehyde;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
PubChem CID87106127
Molecular FormulaC18H20ClNO5S
Molecular Weight397.88 g/mol
Exact Mass397.08
IUPAC Name2-chloroacetaldehyde;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1.O=CCCl
InChIInChI=1S/C16H17NO4S.C2H3ClO/c1-12-7-9-14(10-8-12)22(20,21)17-15(16(18)19)11-13-5-3-2-4-6-13;3-1-2-4/h2-10,15,17H,11H2,1H3,(H,18,19);2H,1H2/t15-;/m0./s1
InChIKeyGSLCYBAANVKSSM-RSAXXLAASA-N
XLogP2.39
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67588376
(2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 7082008
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3690831
2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22456318
N-(4-fluoro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamide
CID 172561352
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 1190229
(2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 67632611
3-methylbut-2-enyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 10715259
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 983566
4-chloro-2-[(4-methylphenyl)sulfonylamino]butanoic acid
CID 19391793
2-[(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 3578188

Frequently Asked Questions

What is the IUPAC name of 2-chloroacetaldehyde;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-chloroacetaldehyde;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid (CID 87106127) is 2-chloroacetaldehyde;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-chloroacetaldehyde;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-chloroacetaldehyde;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid is Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1.O=CCCl.
What is the InChIKey of 2-chloroacetaldehyde;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is GSLCYBAANVKSSM-RSAXXLAASA-N. The full InChI is InChI=1S/C16H17NO4S.C2H3ClO/c1-12-7-9-14(10-8-12)22(20,21)17-15(16(18)19)11-13-5-3-2-4-6-13;3-1-2-4/h2-10,15,17H,11H2,1H3,(H,18,19);2H,1H2/t15-;/m0./s1.
What are the key properties of 2-chloroacetaldehyde;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid?
2-chloroacetaldehyde;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 397.88 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroacetaldehyde;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 87106127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).