(2S)-2-[(4-methylphenyl)methylcarbamoylamino]propanoic acid

C12H16N2O3 — CID 5423731

IUPAC(2S)-2-[(4-methylphenyl)methylcarbamoylamino]propanoic acid
SMILESCc1ccc(CNC(=O)N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C12H16N2O3/c1-8-3-5-10(6-4-8)7-13-12(17)14-9(2)11(15)16/h3-6,9H,7H2,1-2H3,(H,15,16)(H2,13,14,17)/t9-/m0/s1
InChIKeyJDXHRINSZJOVSA-VIFPVBQESA-N
MW236.27 g/mol
LogP1.27
Rot. Bonds4

About (2S)-2-[(4-methylphenyl)methylcarbamoylamino]propanoic acid

(2S)-2-[(4-methylphenyl)methylcarbamoylamino]propanoic acid (PubChem CID 5423731) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is (2S)-2-[(4-methylphenyl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methylphenyl)methylcarbamoylamino]propanoic acid
PubChem CID5423731
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name(2S)-2-[(4-methylphenyl)methylcarbamoylamino]propanoic acid
SMILESCc1ccc(CNC(=O)N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C12H16N2O3/c1-8-3-5-10(6-4-8)7-13-12(17)14-9(2)11(15)16/h3-6,9H,7H2,1-2H3,(H,15,16)(H2,13,14,17)/t9-/m0/s1
InChIKeyJDXHRINSZJOVSA-VIFPVBQESA-N
XLogP1.27
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid
CID 61189759
2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoic acid
CID 3655603
(2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoic acid
CID 939163
(2S)-3,3-dimethyl-2-[(4-methylphenyl)methylcarbamoylamino]butanoic acid
CID 61189588
2-[(3,4-difluorophenyl)methylcarbamoylamino]propanoic acid
CID 54967577
2-cyclopropyl-2-[(4-methylphenyl)methylcarbamoylamino]acetic acid
CID 62710013
(2S,3S)-3-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoate
CID 7680728
(2R)-2-[(6-methoxy-3-pyridinyl)methylcarbamoylamino]propanoic acid
CID 62992130
(2R)-2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propanoic acid
CID 908999
2-[(2-methoxy-5-methylphenyl)methylcarbamoylamino]propanoic acid
CID 60707492
1-(4-hydroxy-1-phenylbutyl)-3-[(4-methylphenyl)methyl]urea
CID 111450237
2-[3-(4-methylphenoxy)propylcarbamoylamino]propanoic acid
CID 108881262

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methylphenyl)methylcarbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[(4-methylphenyl)methylcarbamoylamino]propanoic acid (CID 5423731) is (2S)-2-[(4-methylphenyl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-methylphenyl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(4-methylphenyl)methylcarbamoylamino]propanoic acid is Cc1ccc(CNC(=O)N[C@@H](C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-methylphenyl)methylcarbamoylamino]propanoic acid?
The InChIKey is JDXHRINSZJOVSA-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8-3-5-10(6-4-8)7-13-12(17)14-9(2)11(15)16/h3-6,9H,7H2,1-2H3,(H,15,16)(H2,13,14,17)/t9-/m0/s1.
What are the key properties of (2S)-2-[(4-methylphenyl)methylcarbamoylamino]propanoic acid?
(2S)-2-[(4-methylphenyl)methylcarbamoylamino]propanoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methylphenyl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 5423731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).