(3S)-3-[(2-butylbenzoyl)amino]-4-ethoxy-4-oxobutane-1-sulfonic acid

C17H25NO6S — CID 89123469

IUPAC(3S)-3-[(2-butylbenzoyl)amino]-4-ethoxy-4-oxobutane-1-sulfonic acid
SMILESCCCCc1ccccc1C(=O)N[C@@H](CCS(=O)(=O)O)C(=O)OCC
InChIInChI=1S/C17H25NO6S/c1-3-5-8-13-9-6-7-10-14(13)16(19)18-15(17(20)24-4-2)11-12-25(21,22)23/h6-7,9-10,15H,3-5,8,11-12H2,1-2H3,(H,18,19)(H,21,22,23)/t15-/m0/s1
InChIKeyNYQJKSXXZARPPF-HNNXBMFYSA-N
MW371.46 g/mol
LogP1.97
Rot. Bonds10

About (3S)-3-[(2-butylbenzoyl)amino]-4-ethoxy-4-oxobutane-1-sulfonic acid

(3S)-3-[(2-butylbenzoyl)amino]-4-ethoxy-4-oxobutane-1-sulfonic acid (PubChem CID 89123469) has the molecular formula C17H25NO6S and a molecular weight of 371.46 g/mol. Its IUPAC name is (3S)-3-[(2-butylbenzoyl)amino]-4-ethoxy-4-oxobutane-1-sulfonic acid.

Molecular Properties

Compound Name(3S)-3-[(2-butylbenzoyl)amino]-4-ethoxy-4-oxobutane-1-sulfonic acid
PubChem CID89123469
Molecular FormulaC17H25NO6S
Molecular Weight371.46 g/mol
Exact Mass371.14
IUPAC Name(3S)-3-[(2-butylbenzoyl)amino]-4-ethoxy-4-oxobutane-1-sulfonic acid
SMILESCCCCc1ccccc1C(=O)N[C@@H](CCS(=O)(=O)O)C(=O)OCC
InChIInChI=1S/C17H25NO6S/c1-3-5-8-13-9-6-7-10-14(13)16(19)18-15(17(20)24-4-2)11-12-25(21,22)23/h6-7,9-10,15H,3-5,8,11-12H2,1-2H3,(H,18,19)(H,21,22,23)/t15-/m0/s1
InChIKeyNYQJKSXXZARPPF-HNNXBMFYSA-N
XLogP1.97
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-hexylbenzoyl)amino]-4-sulfobutanoic acid
CID 87371983
(3S)-3-[[2-(2-aminophenyl)benzoyl]amino]-4-ethoxy-4-oxobutane-1-sulfonic acid
CID 89178882
(3S)-4-ethoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid
CID 87371804
(2R)-2-[(2-butylbenzoyl)amino]-3-sulfopropanoic acid
CID 87371235
(3S)-4-butoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid
CID 87373080
ethyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
CID 42942364
(2R)-2-[(2-pentylbenzoyl)amino]-3-sulfanylpropanoic acid
CID 142708966
(2S)-2-[(2-aminobenzoyl)amino]-4-sulfobutanoic acid
CID 87371196
(3S)-4-oxo-3-[(2-phenylacetyl)amino]-4-propoxybutane-1-sulfonic acid
CID 87372260
2-butylbenzamide
CID 15468173
2-butyl-N-phenylbenzamide
CID 3695058
diethyl (2S)-2-[[2-(methylamino)benzoyl]amino]pentanedioate
CID 70540033

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-butylbenzoyl)amino]-4-ethoxy-4-oxobutane-1-sulfonic acid?
The IUPAC name of (3S)-3-[(2-butylbenzoyl)amino]-4-ethoxy-4-oxobutane-1-sulfonic acid (CID 89123469) is (3S)-3-[(2-butylbenzoyl)amino]-4-ethoxy-4-oxobutane-1-sulfonic acid.
What is the SMILES notation for (3S)-3-[(2-butylbenzoyl)amino]-4-ethoxy-4-oxobutane-1-sulfonic acid?
The canonical SMILES for (3S)-3-[(2-butylbenzoyl)amino]-4-ethoxy-4-oxobutane-1-sulfonic acid is CCCCc1ccccc1C(=O)N[C@@H](CCS(=O)(=O)O)C(=O)OCC.
What is the InChIKey of (3S)-3-[(2-butylbenzoyl)amino]-4-ethoxy-4-oxobutane-1-sulfonic acid?
The InChIKey is NYQJKSXXZARPPF-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25NO6S/c1-3-5-8-13-9-6-7-10-14(13)16(19)18-15(17(20)24-4-2)11-12-25(21,22)23/h6-7,9-10,15H,3-5,8,11-12H2,1-2H3,(H,18,19)(H,21,22,23)/t15-/m0/s1.
What are the key properties of (3S)-3-[(2-butylbenzoyl)amino]-4-ethoxy-4-oxobutane-1-sulfonic acid?
(3S)-3-[(2-butylbenzoyl)amino]-4-ethoxy-4-oxobutane-1-sulfonic acid has a molecular weight of 371.46 g/mol, XLogP of 1.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-butylbenzoyl)amino]-4-ethoxy-4-oxobutane-1-sulfonic acid is sourced from PubChem (CID 89123469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).