(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]propanoic acid

C12H16N2O4 — CID 5423222

IUPAC(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]propanoic acid
SMILESCOc1cccc(CNC(=O)N[C@@H](C)C(=O)O)c1
InChIInChI=1S/C12H16N2O4/c1-8(11(15)16)14-12(17)13-7-9-4-3-5-10(6-9)18-2/h3-6,8H,7H2,1-2H3,(H,15,16)(H2,13,14,17)/t8-/m0/s1
InChIKeyMELCXBFLNWYNSP-QMMMGPOBSA-N
MW252.27 g/mol
LogP0.97
Rot. Bonds5

About (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]propanoic acid

(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]propanoic acid (PubChem CID 5423222) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]propanoic acid
PubChem CID5423222
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]propanoic acid
SMILESCOc1cccc(CNC(=O)N[C@@H](C)C(=O)O)c1
InChIInChI=1S/C12H16N2O4/c1-8(11(15)16)14-12(17)13-7-9-4-3-5-10(6-9)18-2/h3-6,8H,7H2,1-2H3,(H,15,16)(H2,13,14,17)/t8-/m0/s1
InChIKeyMELCXBFLNWYNSP-QMMMGPOBSA-N
XLogP0.97
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]propanoic acid (CID 5423222) is (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]propanoic acid is COc1cccc(CNC(=O)N[C@@H](C)C(=O)O)c1.
What is the InChIKey of (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]propanoic acid?
The InChIKey is MELCXBFLNWYNSP-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8(11(15)16)14-12(17)13-7-9-4-3-5-10(6-9)18-2/h3-6,8H,7H2,1-2H3,(H,15,16)(H2,13,14,17)/t8-/m0/s1.
What are the key properties of (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]propanoic acid?
(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]propanoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 5423222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).