(2S)-2-[(2-hexylbenzoyl)amino]-4-sulfobutanoic acid

C17H25NO6S — CID 87371983

IUPAC(2S)-2-[(2-hexylbenzoyl)amino]-4-sulfobutanoic acid
SMILESCCCCCCc1ccccc1C(=O)N[C@@H](CCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C17H25NO6S/c1-2-3-4-5-8-13-9-6-7-10-14(13)16(19)18-15(17(20)21)11-12-25(22,23)24/h6-7,9-10,15H,2-5,8,11-12H2,1H3,(H,18,19)(H,20,21)(H,22,23,24)/t15-/m0/s1
InChIKeyRINPUQMGPAIEHV-HNNXBMFYSA-N
MW371.46 g/mol
LogP2.27
Rot. Bonds11

About (2S)-2-[(2-hexylbenzoyl)amino]-4-sulfobutanoic acid

(2S)-2-[(2-hexylbenzoyl)amino]-4-sulfobutanoic acid (PubChem CID 87371983) has the molecular formula C17H25NO6S and a molecular weight of 371.46 g/mol. Its IUPAC name is (2S)-2-[(2-hexylbenzoyl)amino]-4-sulfobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-hexylbenzoyl)amino]-4-sulfobutanoic acid
PubChem CID87371983
Molecular FormulaC17H25NO6S
Molecular Weight371.46 g/mol
Exact Mass371.14
IUPAC Name(2S)-2-[(2-hexylbenzoyl)amino]-4-sulfobutanoic acid
SMILESCCCCCCc1ccccc1C(=O)N[C@@H](CCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C17H25NO6S/c1-2-3-4-5-8-13-9-6-7-10-14(13)16(19)18-15(17(20)21)11-12-25(22,23)24/h6-7,9-10,15H,2-5,8,11-12H2,1H3,(H,18,19)(H,20,21)(H,22,23,24)/t15-/m0/s1
InChIKeyRINPUQMGPAIEHV-HNNXBMFYSA-N
XLogP2.27
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(2-butylbenzoyl)amino]-3-sulfopropanoic acid
CID 87371235
(3S)-3-[(2-butylbenzoyl)amino]-4-ethoxy-4-oxobutane-1-sulfonic acid
CID 89123469
(2R)-2-[(2-pentylbenzoyl)amino]-3-sulfanylpropanoic acid
CID 142708966
(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-propylnaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid
CID 89123519
(3S)-4-butoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid
CID 87373080
(2S)-2-(dodecanoylamino)-4-sulfobutanoic acid
CID 99120920
(2S)-2-[[2-(methanesulfonamido)benzoyl]amino]hexanoic acid
CID 120615522
azane;2-octylbenzoic acid
CID 70171834
CID 159889030
CID 159889030
2-[(2-methylbenzoyl)amino]-3-sulfopropanoic acid
CID 46203444

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-hexylbenzoyl)amino]-4-sulfobutanoic acid?
The IUPAC name of (2S)-2-[(2-hexylbenzoyl)amino]-4-sulfobutanoic acid (CID 87371983) is (2S)-2-[(2-hexylbenzoyl)amino]-4-sulfobutanoic acid.
What is the SMILES notation for (2S)-2-[(2-hexylbenzoyl)amino]-4-sulfobutanoic acid?
The canonical SMILES for (2S)-2-[(2-hexylbenzoyl)amino]-4-sulfobutanoic acid is CCCCCCc1ccccc1C(=O)N[C@@H](CCS(=O)(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(2-hexylbenzoyl)amino]-4-sulfobutanoic acid?
The InChIKey is RINPUQMGPAIEHV-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25NO6S/c1-2-3-4-5-8-13-9-6-7-10-14(13)16(19)18-15(17(20)21)11-12-25(22,23)24/h6-7,9-10,15H,2-5,8,11-12H2,1H3,(H,18,19)(H,20,21)(H,22,23,24)/t15-/m0/s1.
What are the key properties of (2S)-2-[(2-hexylbenzoyl)amino]-4-sulfobutanoic acid?
(2S)-2-[(2-hexylbenzoyl)amino]-4-sulfobutanoic acid has a molecular weight of 371.46 g/mol, XLogP of 2.27, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-hexylbenzoyl)amino]-4-sulfobutanoic acid is sourced from PubChem (CID 87371983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).