3-[(3-chlorophenyl)methoxycarbonylamino]-3-sulfanylpropanoic acid

C11H12ClNO4S — CID 156884507

IUPAC3-[(3-chlorophenyl)methoxycarbonylamino]-3-sulfanylpropanoic acid
SMILESO=C(O)CC(S)NC(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C11H12ClNO4S/c12-8-3-1-2-7(4-8)6-17-11(16)13-9(18)5-10(14)15/h1-4,9,18H,5-6H2,(H,13,16)(H,14,15)
InChIKeyVCHAAXGMNUMHOL-UHFFFAOYSA-N
MW289.74 g/mol
LogP2.30
Rot. Bonds5

About 3-[(3-chlorophenyl)methoxycarbonylamino]-3-sulfanylpropanoic acid

3-[(3-chlorophenyl)methoxycarbonylamino]-3-sulfanylpropanoic acid (PubChem CID 156884507) has the molecular formula C11H12ClNO4S and a molecular weight of 289.74 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methoxycarbonylamino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methoxycarbonylamino]-3-sulfanylpropanoic acid
PubChem CID156884507
Molecular FormulaC11H12ClNO4S
Molecular Weight289.74 g/mol
Exact Mass289.02
IUPAC Name3-[(3-chlorophenyl)methoxycarbonylamino]-3-sulfanylpropanoic acid
SMILESO=C(O)CC(S)NC(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C11H12ClNO4S/c12-8-3-1-2-7(4-8)6-17-11(16)13-9(18)5-10(14)15/h1-4,9,18H,5-6H2,(H,13,16)(H,14,15)
InChIKeyVCHAAXGMNUMHOL-UHFFFAOYSA-N
XLogP2.30
TPSA75.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[(3-chlorophenyl)methoxycarbonylamino]-3-sulfanylpropanoic acid;2-methylpropane
CID 156884506
3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309203
(2R)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-(3-fluorophenyl)propanoic acid
CID 156884176
bis[(3-chlorophenyl)methyl] carbonate
CID 44719399
(3R)-3-(5-chloro-2-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104980095
(3-chlorophenyl)methyl N-(4-aminophenyl)carbamate
CID 65126577
methyl (2S)-2-[(3-chlorophenyl)methoxycarbonylamino]sulfanyl-3-phenylpropanoate
CID 156884492
argon;(3-chlorophenyl)methyl benzoate
CID 174492322
benzyl N-[1-(3-chlorophenyl)but-3-enyl]carbamate
CID 11438457
benzyl N-[(2S)-3-(3-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 155550140
(3-chlorophenyl)methyl 6-oxo-1H-pyridine-2-carboxylate
CID 24755074
(4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 156858318

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methoxycarbonylamino]-3-sulfanylpropanoic acid?
The IUPAC name of 3-[(3-chlorophenyl)methoxycarbonylamino]-3-sulfanylpropanoic acid (CID 156884507) is 3-[(3-chlorophenyl)methoxycarbonylamino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 3-[(3-chlorophenyl)methoxycarbonylamino]-3-sulfanylpropanoic acid?
The canonical SMILES for 3-[(3-chlorophenyl)methoxycarbonylamino]-3-sulfanylpropanoic acid is O=C(O)CC(S)NC(=O)OCc1cccc(Cl)c1.
What is the InChIKey of 3-[(3-chlorophenyl)methoxycarbonylamino]-3-sulfanylpropanoic acid?
The InChIKey is VCHAAXGMNUMHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4S/c12-8-3-1-2-7(4-8)6-17-11(16)13-9(18)5-10(14)15/h1-4,9,18H,5-6H2,(H,13,16)(H,14,15).
What are the key properties of 3-[(3-chlorophenyl)methoxycarbonylamino]-3-sulfanylpropanoic acid?
3-[(3-chlorophenyl)methoxycarbonylamino]-3-sulfanylpropanoic acid has a molecular weight of 289.74 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methoxycarbonylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 156884507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).