(2S)-2-[[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid

C17H24N2O6S — CID 178029879

IUPAC(2S)-2-[[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1cc(NC(=O)OC(C)(C)C)ccc1O)C(=O)O
InChIInChI=1S/C17H24N2O6S/c1-17(2,3)25-16(24)18-10-5-6-13(20)11(9-10)14(21)19-12(15(22)23)7-8-26-4/h5-6,9,12,20H,7-8H2,1-4H3,(H,18,24)(H,19,21)(H,22,23)/t12-/m0/s1
InChIKeyPAQZLDUZAXSIPX-LBPRGKRZSA-N
MW384.45 g/mol
LogP2.68
Rot. Bonds7

About (2S)-2-[[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 178029879) has the molecular formula C17H24N2O6S and a molecular weight of 384.45 g/mol. Its IUPAC name is (2S)-2-[[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID178029879
Molecular FormulaC17H24N2O6S
Molecular Weight384.45 g/mol
Exact Mass384.14
IUPAC Name(2S)-2-[[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1cc(NC(=O)OC(C)(C)C)ccc1O)C(=O)O
InChIInChI=1S/C17H24N2O6S/c1-17(2,3)25-16(24)18-10-5-6-13(20)11(9-10)14(21)19-12(15(22)23)7-8-26-4/h5-6,9,12,20H,7-8H2,1-4H3,(H,18,24)(H,19,21)(H,22,23)/t12-/m0/s1
InChIKeyPAQZLDUZAXSIPX-LBPRGKRZSA-N
XLogP2.68
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-fluoro-2-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 115298397
tert-butyl N-(3-acetyl-4-hydroxyphenyl)carbamate
CID 18782933
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 40553433
(2S)-2-[[6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 10795231
2-[(2-hydroxy-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 24697031
methanesulfonamide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid
CID 20622905
tert-butyl N-[4-hydroxy-3-(2-phenylethylcarbamoyl)phenyl]carbamate
CID 10665956
(2R)-2-[(3-hydroxypyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104906495
(2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 106500234
(2S)-2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 7046734
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 13454474
methyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoate
CID 18666765

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 178029879) is (2S)-2-[[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1cc(NC(=O)OC(C)(C)C)ccc1O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is PAQZLDUZAXSIPX-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H24N2O6S/c1-17(2,3)25-16(24)18-10-5-6-13(20)11(9-10)14(21)19-12(15(22)23)7-8-26-4/h5-6,9,12,20H,7-8H2,1-4H3,(H,18,24)(H,19,21)(H,22,23)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 384.45 g/mol, XLogP of 2.68, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 178029879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).