(2S)-2-[[3-(methoxymethyl)phenyl]carbamoylamino]propanoic acid

C12H16N2O4 — CID 54964892

IUPAC(2S)-2-[[3-(methoxymethyl)phenyl]carbamoylamino]propanoic acid
SMILESCOCc1cccc(NC(=O)N[C@@H](C)C(=O)O)c1
InChIInChI=1S/C12H16N2O4/c1-8(11(15)16)13-12(17)14-10-5-3-4-9(6-10)7-18-2/h3-6,8H,7H2,1-2H3,(H,15,16)(H2,13,14,17)/t8-/m0/s1
InChIKeyJGLXISCDRDRRCQ-QMMMGPOBSA-N
MW252.27 g/mol
LogP1.43
Rot. Bonds5

About (2S)-2-[[3-(methoxymethyl)phenyl]carbamoylamino]propanoic acid

(2S)-2-[[3-(methoxymethyl)phenyl]carbamoylamino]propanoic acid (PubChem CID 54964892) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2S)-2-[[3-(methoxymethyl)phenyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(methoxymethyl)phenyl]carbamoylamino]propanoic acid
PubChem CID54964892
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(2S)-2-[[3-(methoxymethyl)phenyl]carbamoylamino]propanoic acid
SMILESCOCc1cccc(NC(=O)N[C@@H](C)C(=O)O)c1
InChIInChI=1S/C12H16N2O4/c1-8(11(15)16)13-12(17)14-10-5-3-4-9(6-10)7-18-2/h3-6,8H,7H2,1-2H3,(H,15,16)(H2,13,14,17)/t8-/m0/s1
InChIKeyJGLXISCDRDRRCQ-QMMMGPOBSA-N
XLogP1.43
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 ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-hydroxy-4-methylpentan-2-yl)-3-[3-(methoxymethyl)phenyl]urea
CID 111113064
2-cyclopropyl-2-[[3-(methoxymethyl)phenyl]carbamoylamino]acetic acid
CID 62709870
4-[[3-(methoxymethyl)phenyl]carbamoylamino]-2-methylbutanoic acid
CID 80541759
2-[[[3-(methoxymethyl)phenyl]carbamoylamino]methyl]-3-methylbutanoic acid
CID 65220954
2-[[3-(methoxymethyl)benzoyl]amino]propanoic acid
CID 43170851
2-[[3-(methoxymethyl)phenyl]carbamoyl-methylamino]propanoic acid
CID 62637949
(2R)-2-[(3-ethoxyphenyl)carbamoylamino]propanoic acid
CID 78972422
2-[(3-ethoxyphenyl)carbamoylamino]propanoic acid
CID 54967557
3-[3-(methoxymethyl)anilino]-2-methylbutanoic acid
CID 79392392
2-[(3-ethylphenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81086104
3-[ethyl-[[3-(methoxymethyl)phenyl]carbamoyl]amino]butanoic acid
CID 62827525
1-[3-(methoxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 113224218

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(methoxymethyl)phenyl]carbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[[3-(methoxymethyl)phenyl]carbamoylamino]propanoic acid (CID 54964892) is (2S)-2-[[3-(methoxymethyl)phenyl]carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[3-(methoxymethyl)phenyl]carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[3-(methoxymethyl)phenyl]carbamoylamino]propanoic acid is COCc1cccc(NC(=O)N[C@@H](C)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[3-(methoxymethyl)phenyl]carbamoylamino]propanoic acid?
The InChIKey is JGLXISCDRDRRCQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8(11(15)16)13-12(17)14-10-5-3-4-9(6-10)7-18-2/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-(methoxymethyl)phenyl]carbamoylamino]propanoic acid?
(2S)-2-[[3-(methoxymethyl)phenyl]carbamoylamino]propanoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.43, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(methoxymethyl)phenyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 54964892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).