2-[(3-methylphenyl)methoxycarbonylamino]propanoic acid

C12H15NO4 — CID 90066967

IUPAC2-[(3-methylphenyl)methoxycarbonylamino]propanoic acid
SMILESCc1cccc(COC(=O)NC(C)C(=O)O)c1
InChIInChI=1S/C12H15NO4/c1-8-4-3-5-10(6-8)7-17-12(16)13-9(2)11(14)15/h3-6,9H,7H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyJLXQEQLHAIWNJG-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.69
Rot. Bonds4

About 2-[(3-methylphenyl)methoxycarbonylamino]propanoic acid

2-[(3-methylphenyl)methoxycarbonylamino]propanoic acid (PubChem CID 90066967) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methoxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name2-[(3-methylphenyl)methoxycarbonylamino]propanoic acid
PubChem CID90066967
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name2-[(3-methylphenyl)methoxycarbonylamino]propanoic acid
SMILESCc1cccc(COC(=O)NC(C)C(=O)O)c1
InChIInChI=1S/C12H15NO4/c1-8-4-3-5-10(6-8)7-17-12(16)13-9(2)11(14)15/h3-6,9H,7H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyJLXQEQLHAIWNJG-UHFFFAOYSA-N
XLogP1.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3-methylphenyl)methyl 2-(methylamino)propanoate
CID 145274403
benzyl N-[(2S)-1-(3-methylphenyl)-1-oxopropan-2-yl]carbamate
CID 101373667
acetyl chloride;2-(phenylmethoxycarbonylamino)propanoic acid
CID 71437616
2-[[2-(3-methylphenyl)acetyl]amino]propanoic acid
CID 62390110
1,3-dichloropropan-2-one;2-(phenylmethoxycarbonylamino)propanoic acid
CID 20833192
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
1,3-dichloropropan-2-one;(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 170987626
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
(3-methylphenyl)methyl N-[(E)-prop-1-enyl]carbamate
CID 129081148
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methoxycarbonylamino]propanoic acid?
The IUPAC name of 2-[(3-methylphenyl)methoxycarbonylamino]propanoic acid (CID 90066967) is 2-[(3-methylphenyl)methoxycarbonylamino]propanoic acid.
What is the SMILES notation for 2-[(3-methylphenyl)methoxycarbonylamino]propanoic acid?
The canonical SMILES for 2-[(3-methylphenyl)methoxycarbonylamino]propanoic acid is Cc1cccc(COC(=O)NC(C)C(=O)O)c1.
What is the InChIKey of 2-[(3-methylphenyl)methoxycarbonylamino]propanoic acid?
The InChIKey is JLXQEQLHAIWNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8-4-3-5-10(6-8)7-17-12(16)13-9(2)11(14)15/h3-6,9H,7H2,1-2H3,(H,13,16)(H,14,15).
What are the key properties of 2-[(3-methylphenyl)methoxycarbonylamino]propanoic acid?
2-[(3-methylphenyl)methoxycarbonylamino]propanoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methoxycarbonylamino]propanoic acid is sourced from PubChem (CID 90066967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).