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

C12H15NO4S — CID 70542602

IUPAC(2R)-2-amino-3-[(2-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
SMILESCOC(=O)c1ccccc1CSC[C@H](N)C(=O)O
InChIInChI=1S/C12H15NO4S/c1-17-12(16)9-5-3-2-4-8(9)6-18-7-10(13)11(14)15/h2-5,10H,6-7,13H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyDMNSNMYKBCFETG-JTQLQIEISA-N
MW269.32 g/mol
LogP1.12
Rot. Bonds6

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

(2R)-2-amino-3-[(2-methoxycarbonylphenyl)methylsulfanyl]propanoic acid (PubChem CID 70542602) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is (2R)-2-amino-3-[(2-methoxycarbonylphenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[(2-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
PubChem CID70542602
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name(2R)-2-amino-3-[(2-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
SMILESCOC(=O)c1ccccc1CSC[C@H](N)C(=O)O
InChIInChI=1S/C12H15NO4S/c1-17-12(16)9-5-3-2-4-8(9)6-18-7-10(13)11(14)15/h2-5,10H,6-7,13H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyDMNSNMYKBCFETG-JTQLQIEISA-N
XLogP1.12
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]propanoic acid
CID 93040370
methyl 2-(methylsulfanylmethyl)benzoate
CID 22072820
methyl 3-[(2-carbamoylphenyl)methylsulfanyl]-2-methylpropanoate
CID 66113999
2-amino-3-[(2-bromophenyl)methylsulfanyl]propanoic acid
CID 24698640
methyl 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate
CID 171238353
methyl 2-[(2R)-2-amino-3-methoxy-3-oxopropyl]benzoate
CID 151281011
2-amino-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
CID 43085414
2-(2-aminopropylsulfanylmethyl)benzamide
CID 66218202
methyl 2-[(2-amino-3-methylphenyl)sulfanylmethyl]benzoate
CID 82975620
(2R)-2-amino-3-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]propanoic acid
CID 61141253
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[(2-methoxycarbonylphenyl)methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[(2-methoxycarbonylphenyl)methylsulfanyl]propanoic acid (CID 70542602) is (2R)-2-amino-3-[(2-methoxycarbonylphenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[(2-methoxycarbonylphenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[(2-methoxycarbonylphenyl)methylsulfanyl]propanoic acid is COC(=O)c1ccccc1CSC[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[(2-methoxycarbonylphenyl)methylsulfanyl]propanoic acid?
The InChIKey is DMNSNMYKBCFETG-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15NO4S/c1-17-12(16)9-5-3-2-4-8(9)6-18-7-10(13)11(14)15/h2-5,10H,6-7,13H2,1H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (2R)-2-amino-3-[(2-methoxycarbonylphenyl)methylsulfanyl]propanoic acid?
(2R)-2-amino-3-[(2-methoxycarbonylphenyl)methylsulfanyl]propanoic acid has a molecular weight of 269.32 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[(2-methoxycarbonylphenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 70542602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).