(2S)-2-[(2-methyl-6-phenylbenzoyl)amino]-4-sulfobutanoic acid

C18H19NO6S — CID 89123732

IUPAC(2S)-2-[(2-methyl-6-phenylbenzoyl)amino]-4-sulfobutanoic acid
SMILESCc1cccc(-c2ccccc2)c1C(=O)N[C@@H](CCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C18H19NO6S/c1-12-6-5-9-14(13-7-3-2-4-8-13)16(12)17(20)19-15(18(21)22)10-11-26(23,24)25/h2-9,15H,10-11H2,1H3,(H,19,20)(H,21,22)(H,23,24,25)/t15-/m0/s1
InChIKeyDTRLPGAIRZOSGT-HNNXBMFYSA-N
MW377.42 g/mol
LogP2.12
Rot. Bonds7

About (2S)-2-[(2-methyl-6-phenylbenzoyl)amino]-4-sulfobutanoic acid

(2S)-2-[(2-methyl-6-phenylbenzoyl)amino]-4-sulfobutanoic acid (PubChem CID 89123732) has the molecular formula C18H19NO6S and a molecular weight of 377.42 g/mol. Its IUPAC name is (2S)-2-[(2-methyl-6-phenylbenzoyl)amino]-4-sulfobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methyl-6-phenylbenzoyl)amino]-4-sulfobutanoic acid
PubChem CID89123732
Molecular FormulaC18H19NO6S
Molecular Weight377.42 g/mol
Exact Mass377.09
IUPAC Name(2S)-2-[(2-methyl-6-phenylbenzoyl)amino]-4-sulfobutanoic acid
SMILESCc1cccc(-c2ccccc2)c1C(=O)N[C@@H](CCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C18H19NO6S/c1-12-6-5-9-14(13-7-3-2-4-8-13)16(12)17(20)19-15(18(21)22)10-11-26(23,24)25/h2-9,15H,10-11H2,1H3,(H,19,20)(H,21,22)(H,23,24,25)/t15-/m0/s1
InChIKeyDTRLPGAIRZOSGT-HNNXBMFYSA-N
XLogP2.12
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-ethoxy-6-phenylbenzoyl)amino]-4-sulfobutanoic acid
CID 89123680
(3S)-4-ethoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid
CID 87371804
(2S)-2-[(2-propylnaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid
CID 89123519
(2S)-2-[(2-aminobenzoyl)amino]-4-sulfobutanoic acid
CID 87371196
(2S)-4-sulfo-2-[[2-[2-(trifluoromethyl)phenyl]benzoyl]amino]butanoic acid
CID 89123726
(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid
CID 89123836
2-[(2-hydroxy-3-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 43094510
2-[(2-methylbenzoyl)amino]-3-sulfopropanoic acid
CID 46203444
(3S)-4-butoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid
CID 87373080
(2S)-2-[(2-hexylbenzoyl)amino]-4-sulfobutanoic acid
CID 87371983
2-benzamido-4-ethylsulfonylbutanoic acid
CID 108731663
lithium (2-methyl-6-phenylbenzoyl)-(2-methylpropyl)phosphanide
CID 141023057

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methyl-6-phenylbenzoyl)amino]-4-sulfobutanoic acid?
The IUPAC name of (2S)-2-[(2-methyl-6-phenylbenzoyl)amino]-4-sulfobutanoic acid (CID 89123732) is (2S)-2-[(2-methyl-6-phenylbenzoyl)amino]-4-sulfobutanoic acid.
What is the SMILES notation for (2S)-2-[(2-methyl-6-phenylbenzoyl)amino]-4-sulfobutanoic acid?
The canonical SMILES for (2S)-2-[(2-methyl-6-phenylbenzoyl)amino]-4-sulfobutanoic acid is Cc1cccc(-c2ccccc2)c1C(=O)N[C@@H](CCS(=O)(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methyl-6-phenylbenzoyl)amino]-4-sulfobutanoic acid?
The InChIKey is DTRLPGAIRZOSGT-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19NO6S/c1-12-6-5-9-14(13-7-3-2-4-8-13)16(12)17(20)19-15(18(21)22)10-11-26(23,24)25/h2-9,15H,10-11H2,1H3,(H,19,20)(H,21,22)(H,23,24,25)/t15-/m0/s1.
What are the key properties of (2S)-2-[(2-methyl-6-phenylbenzoyl)amino]-4-sulfobutanoic acid?
(2S)-2-[(2-methyl-6-phenylbenzoyl)amino]-4-sulfobutanoic acid has a molecular weight of 377.42 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methyl-6-phenylbenzoyl)amino]-4-sulfobutanoic acid is sourced from PubChem (CID 89123732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).