(2S)-2-[(2-ethoxybenzoyl)amino]-4-sulfanylbutanoic acid

C13H17NO4S — CID 142708981

IUPAC(2S)-2-[(2-ethoxybenzoyl)amino]-4-sulfanylbutanoic acid
SMILESCCOc1ccccc1C(=O)N[C@@H](CCS)C(=O)O
InChIInChI=1S/C13H17NO4S/c1-2-18-11-6-4-3-5-9(11)12(15)14-10(7-8-19)13(16)17/h3-6,10,19H,2,7-8H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeySUTIWNOKTXCBEW-JTQLQIEISA-N
MW283.35 g/mol
LogP1.59
Rot. Bonds7

About (2S)-2-[(2-ethoxybenzoyl)amino]-4-sulfanylbutanoic acid

(2S)-2-[(2-ethoxybenzoyl)amino]-4-sulfanylbutanoic acid (PubChem CID 142708981) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (2S)-2-[(2-ethoxybenzoyl)amino]-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-ethoxybenzoyl)amino]-4-sulfanylbutanoic acid
PubChem CID142708981
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(2S)-2-[(2-ethoxybenzoyl)amino]-4-sulfanylbutanoic acid
SMILESCCOc1ccccc1C(=O)N[C@@H](CCS)C(=O)O
InChIInChI=1S/C13H17NO4S/c1-2-18-11-6-4-3-5-9(11)12(15)14-10(7-8-19)13(16)17/h3-6,10,19H,2,7-8H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeySUTIWNOKTXCBEW-JTQLQIEISA-N
XLogP1.59
TPSA75.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-amino-2-[(2-ethoxybenzoyl)amino]-4-oxobutanoic acid
CID 30120326
(2S)-2-[(2-prop-2-enoxybenzoyl)amino]pentanoic acid
CID 107564143
(2S)-2-[(2-fluorobenzoyl)amino]-4-sulfanylbutanoic acid
CID 142708958
2-ethoxy-N-[(2R)-pentan-2-yl]benzamide
CID 1234495
3-hydroxy-2-[(2-propoxybenzoyl)amino]propanoic acid
CID 3102729
(2R)-2-[(2-ethoxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 95066275
N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-2-ethoxybenzamide
CID 95181274
(2R)-2-[[2-(2-ethoxyphenoxy)acetyl]amino]pentanoic acid
CID 107563000
(2R)-2-[[2-(2-ethoxyethoxy)benzoyl]amino]-4-methylpentanoic acid
CID 119364108
(2S)-2-[(2-nitrobenzoyl)amino]-4-sulfanylbutanoic acid
CID 142708988
3-hydroxy-2-[[2-(2-methylpropoxy)benzoyl]amino]propanoic acid
CID 3102731
N-(2-chloro-1-phenylethyl)-2-ethoxybenzamide
CID 114300243

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-ethoxybenzoyl)amino]-4-sulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(2-ethoxybenzoyl)amino]-4-sulfanylbutanoic acid (CID 142708981) is (2S)-2-[(2-ethoxybenzoyl)amino]-4-sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-ethoxybenzoyl)amino]-4-sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-ethoxybenzoyl)amino]-4-sulfanylbutanoic acid is CCOc1ccccc1C(=O)N[C@@H](CCS)C(=O)O.
What is the InChIKey of (2S)-2-[(2-ethoxybenzoyl)amino]-4-sulfanylbutanoic acid?
The InChIKey is SUTIWNOKTXCBEW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17NO4S/c1-2-18-11-6-4-3-5-9(11)12(15)14-10(7-8-19)13(16)17/h3-6,10,19H,2,7-8H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-ethoxybenzoyl)amino]-4-sulfanylbutanoic acid?
(2S)-2-[(2-ethoxybenzoyl)amino]-4-sulfanylbutanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.59, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-ethoxybenzoyl)amino]-4-sulfanylbutanoic acid is sourced from PubChem (CID 142708981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).