(2R)-2-acetamido-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid

C14H17NO5S — CID 107774236

IUPAC(2R)-2-acetamido-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
SMILESCOC(=O)c1ccc(CSC[C@H](NC(C)=O)C(=O)O)cc1
InChIInChI=1S/C14H17NO5S/c1-9(16)15-12(13(17)18)8-21-7-10-3-5-11(6-4-10)14(19)20-2/h3-6,12H,7-8H2,1-2H3,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyILHLJQKMXFKIOV-LBPRGKRZSA-N
MW311.36 g/mol
LogP1.30
Rot. Bonds7

About (2R)-2-acetamido-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid

(2R)-2-acetamido-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid (PubChem CID 107774236) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
PubChem CID107774236
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name(2R)-2-acetamido-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
SMILESCOC(=O)c1ccc(CSC[C@H](NC(C)=O)C(=O)O)cc1
InChIInChI=1S/C14H17NO5S/c1-9(16)15-12(13(17)18)8-21-7-10-3-5-11(6-4-10)14(19)20-2/h3-6,12H,7-8H2,1-2H3,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyILHLJQKMXFKIOV-LBPRGKRZSA-N
XLogP1.30
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
CID 43085414
2-acetamido-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid
CID 20787700
(2R)-2-acetamido-3-(1,3-benzodioxol-5-ylmethylsulfanyl)propanoic acid
CID 107774453
2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid
CID 139600522
3-(4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 21471155
2-acetamido-3-(benzyldisulfanyl)propanoic acid
CID 175403676
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
(2S)-2-acetamido-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpropanoic acid
CID 27058985
(2R)-2-acetamido-3-[(3-cyanophenyl)methylsulfanyl]propanoic acid
CID 107774427
2-acetamido-3-[(2-chlorophenyl)methylsulfanyl]propanoic acid
CID 53462760
(2S)-2-amino-3-[(4-methoxycarbonylphenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443336
methyl 4-[[(2S)-3-(hexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylmethyl]benzoate
CID 167356782

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid (CID 107774236) is (2R)-2-acetamido-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid is COC(=O)c1ccc(CSC[C@H](NC(C)=O)C(=O)O)cc1.
What is the InChIKey of (2R)-2-acetamido-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid?
The InChIKey is ILHLJQKMXFKIOV-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-9(16)15-12(13(17)18)8-21-7-10-3-5-11(6-4-10)14(19)20-2/h3-6,12H,7-8H2,1-2H3,(H,15,16)(H,17,18)/t12-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid?
(2R)-2-acetamido-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid has a molecular weight of 311.36 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 107774236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).