3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid

C13H18N2O3 — CID 61189759

IUPAC3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid
SMILESCc1ccc(CNC(=O)NC(C)CC(=O)O)cc1
InChIInChI=1S/C13H18N2O3/c1-9-3-5-11(6-4-9)8-14-13(18)15-10(2)7-12(16)17/h3-6,10H,7-8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyVQICLVXNZNGLLB-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.66
Rot. Bonds5

About 3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid

3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid (PubChem CID 61189759) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid
PubChem CID61189759
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid
SMILESCc1ccc(CNC(=O)NC(C)CC(=O)O)cc1
InChIInChI=1S/C13H18N2O3/c1-9-3-5-11(6-4-9)8-14-13(18)15-10(2)7-12(16)17/h3-6,10H,7-8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyVQICLVXNZNGLLB-UHFFFAOYSA-N
XLogP1.66
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-chlorophenyl)methylcarbamoylamino]butanoic acid
CID 61192554
(2S)-2-[(4-methylphenyl)methylcarbamoylamino]propanoic acid
CID 5423731
(2S)-3,3-dimethyl-2-[(4-methylphenyl)methylcarbamoylamino]butanoic acid
CID 61189588
1-(4-amino-4-sulfanylidenebutan-2-yl)-3-benzylurea
CID 107653534
1-[1-(4-fluorophenoxy)propan-2-yl]-3-[(4-methylphenyl)methyl]urea
CID 60554656
1-benzyl-3-[(2R)-1-hydroxypropan-2-yl]urea
CID 94035272
1-benzyl-3-butan-2-ylurea
CID 10512480
3-methyl-3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid
CID 64702591
2-cyclopropyl-2-[(4-methylphenyl)methylcarbamoylamino]acetic acid
CID 62710013
(2S,3S)-3-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoate
CID 7680728
5-[(4-fluorophenyl)methylcarbamoylamino]hexanoic acid
CID 82846795
N-[(4-methylphenyl)methyl]-N'-propan-2-yloxamide
CID 2271421

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid (CID 61189759) is 3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid is Cc1ccc(CNC(=O)NC(C)CC(=O)O)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid?
The InChIKey is VQICLVXNZNGLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9-3-5-11(6-4-9)8-14-13(18)15-10(2)7-12(16)17/h3-6,10H,7-8H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid?
3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 61189759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).