(3S)-4-butoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid

C21H25NO6S — CID 87373080

IUPAC(3S)-4-butoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid
SMILESCCCCOC(=O)[C@H](CCS(=O)(=O)O)NC(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C21H25NO6S/c1-2-3-14-28-21(24)19(13-15-29(25,26)27)22-20(23)18-12-8-7-11-17(18)16-9-5-4-6-10-16/h4-12,19H,2-3,13-15H2,1H3,(H,22,23)(H,25,26,27)/t19-/m0/s1
InChIKeyJNXXLFMGISKMJT-IBGZPJMESA-N
MW419.50 g/mol
LogP3.07
Rot. Bonds10

About (3S)-4-butoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid

(3S)-4-butoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid (PubChem CID 87373080) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is (3S)-4-butoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid.

Molecular Properties

Compound Name(3S)-4-butoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid
PubChem CID87373080
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name(3S)-4-butoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid
SMILESCCCCOC(=O)[C@H](CCS(=O)(=O)O)NC(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C21H25NO6S/c1-2-3-14-28-21(24)19(13-15-29(25,26)27)22-20(23)18-12-8-7-11-17(18)16-9-5-4-6-10-16/h4-12,19H,2-3,13-15H2,1H3,(H,22,23)(H,25,26,27)/t19-/m0/s1
InChIKeyJNXXLFMGISKMJT-IBGZPJMESA-N
XLogP3.07
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(3S)-4-ethoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid
CID 87371804
(3S)-3-[[2-(2-aminophenyl)benzoyl]amino]-4-ethoxy-4-oxobutane-1-sulfonic acid
CID 89178882
(3S)-3-[(2-butylbenzoyl)amino]-4-ethoxy-4-oxobutane-1-sulfonic acid
CID 89123469
ethyl (2R)-3-methylsulfanyl-2-[(2-phenylbenzoyl)amino]propanoate
CID 67365397
(3S)-4-oxo-3-[(2-phenylacetyl)amino]-4-propoxybutane-1-sulfonic acid
CID 87372260
(2S)-2-[(2-hexylbenzoyl)amino]-4-sulfobutanoic acid
CID 87371983
N-butyl-2-phenylbenzamide
CID 21064565
(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-ethoxy-6-phenylbenzoyl)amino]-4-sulfobutanoic acid
CID 89123680
(2S)-2-[(2-methyl-6-phenylbenzoyl)amino]-4-sulfobutanoic acid
CID 89123732
hexyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 110191746

Frequently Asked Questions

What is the IUPAC name of (3S)-4-butoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid?
The IUPAC name of (3S)-4-butoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid (CID 87373080) is (3S)-4-butoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid.
What is the SMILES notation for (3S)-4-butoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid?
The canonical SMILES for (3S)-4-butoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid is CCCCOC(=O)[C@H](CCS(=O)(=O)O)NC(=O)c1ccccc1-c1ccccc1.
What is the InChIKey of (3S)-4-butoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid?
The InChIKey is JNXXLFMGISKMJT-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25NO6S/c1-2-3-14-28-21(24)19(13-15-29(25,26)27)22-20(23)18-12-8-7-11-17(18)16-9-5-4-6-10-16/h4-12,19H,2-3,13-15H2,1H3,(H,22,23)(H,25,26,27)/t19-/m0/s1.
What are the key properties of (3S)-4-butoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid?
(3S)-4-butoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid has a molecular weight of 419.50 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-butoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid is sourced from PubChem (CID 87373080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).