3-[(3-chlorophenyl)methoxycarbonylamino]-3-sulfanylpropanoic acid;2-methylpropane

C15H22ClNO4S — CID 156884506

IUPAC3-[(3-chlorophenyl)methoxycarbonylamino]-3-sulfanylpropanoic acid;2-methylpropane
SMILESCC(C)C.O=C(O)CC(S)NC(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C11H12ClNO4S.C4H10/c12-8-3-1-2-7(4-8)6-17-11(16)13-9(18)5-10(14)15;1-4(2)3/h1-4,9,18H,5-6H2,(H,13,16)(H,14,15);4H,1-3H3
InChIKeyQHYBYXHTJIOMMA-UHFFFAOYSA-N
MW347.86 g/mol
LogP3.96
Rot. Bonds5

About 3-[(3-chlorophenyl)methoxycarbonylamino]-3-sulfanylpropanoic acid;2-methylpropane

3-[(3-chlorophenyl)methoxycarbonylamino]-3-sulfanylpropanoic acid;2-methylpropane (PubChem CID 156884506) has the molecular formula C15H22ClNO4S and a molecular weight of 347.86 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methoxycarbonylamino]-3-sulfanylpropanoic acid;2-methylpropane.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methoxycarbonylamino]-3-sulfanylpropanoic acid;2-methylpropane
PubChem CID156884506
Molecular FormulaC15H22ClNO4S
Molecular Weight347.86 g/mol
Exact Mass347.10
IUPAC Name3-[(3-chlorophenyl)methoxycarbonylamino]-3-sulfanylpropanoic acid;2-methylpropane
SMILESCC(C)C.O=C(O)CC(S)NC(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C11H12ClNO4S.C4H10/c12-8-3-1-2-7(4-8)6-17-11(16)13-9(18)5-10(14)15;1-4(2)3/h1-4,9,18H,5-6H2,(H,13,16)(H,14,15);4H,1-3H3
InChIKeyQHYBYXHTJIOMMA-UHFFFAOYSA-N
XLogP3.96
TPSA75.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.86
LogP ≤ 53.96
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
CID 156884507
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
(3-chlorophenyl)methyl 2-amino-3-hydroxybutanoate
CID 65127127
methyl (2S)-2-[(3-chlorophenyl)methoxycarbonylamino]sulfanyl-3-phenylpropanoate
CID 156884492
2-[(3-methylphenyl)methoxycarbonylamino]propanoic acid
CID 90066967
(3R)-3-(5-chloro-2-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104980095
benzyl N-[(2S)-1-(4-chloro-2-pyridinyl)-1-oxopropan-2-yl]carbamate
CID 59135228
(3-chlorophenyl)methyl N-(4-aminophenyl)carbamate
CID 65126577
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methoxycarbonylamino]-3-sulfanylpropanoic acid;2-methylpropane?
The IUPAC name of 3-[(3-chlorophenyl)methoxycarbonylamino]-3-sulfanylpropanoic acid;2-methylpropane (CID 156884506) is 3-[(3-chlorophenyl)methoxycarbonylamino]-3-sulfanylpropanoic acid;2-methylpropane.
What is the SMILES notation for 3-[(3-chlorophenyl)methoxycarbonylamino]-3-sulfanylpropanoic acid;2-methylpropane?
The canonical SMILES for 3-[(3-chlorophenyl)methoxycarbonylamino]-3-sulfanylpropanoic acid;2-methylpropane is CC(C)C.O=C(O)CC(S)NC(=O)OCc1cccc(Cl)c1.
What is the InChIKey of 3-[(3-chlorophenyl)methoxycarbonylamino]-3-sulfanylpropanoic acid;2-methylpropane?
The InChIKey is QHYBYXHTJIOMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4S.C4H10/c12-8-3-1-2-7(4-8)6-17-11(16)13-9(18)5-10(14)15;1-4(2)3/h1-4,9,18H,5-6H2,(H,13,16)(H,14,15);4H,1-3H3.
What are the key properties of 3-[(3-chlorophenyl)methoxycarbonylamino]-3-sulfanylpropanoic acid;2-methylpropane?
3-[(3-chlorophenyl)methoxycarbonylamino]-3-sulfanylpropanoic acid;2-methylpropane has a molecular weight of 347.86 g/mol, XLogP of 3.96, 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;2-methylpropane is sourced from PubChem (CID 156884506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).