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

C19H21NO6S — CID 87371804

IUPAC(3S)-4-ethoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid
SMILESCCOC(=O)[C@H](CCS(=O)(=O)O)NC(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C19H21NO6S/c1-2-26-19(22)17(12-13-27(23,24)25)20-18(21)16-11-7-6-10-15(16)14-8-4-3-5-9-14/h3-11,17H,2,12-13H2,1H3,(H,20,21)(H,23,24,25)/t17-/m0/s1
InChIKeyUXFPLAHBPWUNNV-KRWDZBQOSA-N
MW391.45 g/mol
LogP2.29
Rot. Bonds8

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

(3S)-4-ethoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid (PubChem CID 87371804) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is (3S)-4-ethoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid.

Molecular Properties

Compound Name(3S)-4-ethoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid
PubChem CID87371804
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name(3S)-4-ethoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid
SMILESCCOC(=O)[C@H](CCS(=O)(=O)O)NC(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C19H21NO6S/c1-2-26-19(22)17(12-13-27(23,24)25)20-18(21)16-11-7-6-10-15(16)14-8-4-3-5-9-14/h3-11,17H,2,12-13H2,1H3,(H,20,21)(H,23,24,25)/t17-/m0/s1
InChIKeyUXFPLAHBPWUNNV-KRWDZBQOSA-N
XLogP2.29
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.29
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

(3S)-4-butoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid
CID 87373080
(3S)-3-[[2-(2-aminophenyl)benzoyl]amino]-4-ethoxy-4-oxobutane-1-sulfonic acid
CID 89178882
ethyl (2R)-3-methylsulfanyl-2-[(2-phenylbenzoyl)amino]propanoate
CID 67365397
(3S)-3-[(2-butylbenzoyl)amino]-4-ethoxy-4-oxobutane-1-sulfonic acid
CID 89123469
ethyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
CID 42942364
(2S)-2-[(2-ethoxy-6-phenylbenzoyl)amino]-4-sulfobutanoic acid
CID 89123680
(2S)-2-[(2-methyl-6-phenylbenzoyl)amino]-4-sulfobutanoic acid
CID 89123732
ethyl 2-oxo-4-phenyl-3-[(2-phenylbenzoyl)amino]butanoate
CID 18690973
(2S)-2-[(2-aminobenzoyl)amino]-4-sulfobutanoic acid
CID 87371196
(2S)-4-sulfo-2-[[2-[2-(trifluoromethyl)phenyl]benzoyl]amino]butanoic acid
CID 89123726
N-(1-amino-1-oxo-4-phenylbutan-2-yl)-2-phenylbenzamide
CID 68725551
(3S)-4-oxo-3-[(2-phenylacetyl)amino]-4-propoxybutane-1-sulfonic acid
CID 87372260

Frequently Asked Questions

What is the IUPAC name of (3S)-4-ethoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid?
The IUPAC name of (3S)-4-ethoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid (CID 87371804) is (3S)-4-ethoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid.
What is the SMILES notation for (3S)-4-ethoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid?
The canonical SMILES for (3S)-4-ethoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid is CCOC(=O)[C@H](CCS(=O)(=O)O)NC(=O)c1ccccc1-c1ccccc1.
What is the InChIKey of (3S)-4-ethoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid?
The InChIKey is UXFPLAHBPWUNNV-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-2-26-19(22)17(12-13-27(23,24)25)20-18(21)16-11-7-6-10-15(16)14-8-4-3-5-9-14/h3-11,17H,2,12-13H2,1H3,(H,20,21)(H,23,24,25)/t17-/m0/s1.
What are the key properties of (3S)-4-ethoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid?
(3S)-4-ethoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid has a molecular weight of 391.45 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-ethoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid is sourced from PubChem (CID 87371804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).