3-[(2-methylphenyl)carbamoylamino]butanoic acid

C12H16N2O3 — CID 61196856

IUPAC3-[(2-methylphenyl)carbamoylamino]butanoic acid
SMILESCc1ccccc1NC(=O)NC(C)CC(=O)O
InChIInChI=1S/C12H16N2O3/c1-8-5-3-4-6-10(8)14-12(17)13-9(2)7-11(15)16/h3-6,9H,7H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyPHJUNIMSMSXBMU-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.98
Rot. Bonds4

About 3-[(2-methylphenyl)carbamoylamino]butanoic acid

3-[(2-methylphenyl)carbamoylamino]butanoic acid (PubChem CID 61196856) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-[(2-methylphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-[(2-methylphenyl)carbamoylamino]butanoic acid
PubChem CID61196856
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3-[(2-methylphenyl)carbamoylamino]butanoic acid
SMILESCc1ccccc1NC(=O)NC(C)CC(=O)O
InChIInChI=1S/C12H16N2O3/c1-8-5-3-4-6-10(8)14-12(17)13-9(2)7-11(15)16/h3-6,9H,7H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyPHJUNIMSMSXBMU-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[2-(dimethylamino)phenyl]carbamoylamino]butanoic acid
CID 106760433
3-[(2,4-dimethylphenyl)carbamoylamino]butanoic acid
CID 61187279
3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]butanoic acid
CID 20616301
1-(2-methylphenyl)-3-(1-phenylethyl)urea
CID 19165597
3-[(2,3-dichlorophenyl)carbamoylamino]butanoic acid
CID 61200387
2-[(2-methylphenyl)carbamoylamino]-3-methylsulfanylpropanoic acid
CID 23018524
1-(2,3-dimethylphenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110890295
3,3-dimethyl-2-[(2-methylphenyl)carbamoylamino]butanoic acid
CID 61196857
3-[(2-fluoro-5-methylphenyl)carbamoylamino]butanoic acid
CID 61194813
3-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propylcarbamoylamino]butanoic acid
CID 70088943
2-[(2-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid
CID 61194418
3-[2-(2-methylanilino)-2-oxoethyl]sulfinylbutanoic acid
CID 66115295

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)carbamoylamino]butanoic acid?
The IUPAC name of 3-[(2-methylphenyl)carbamoylamino]butanoic acid (CID 61196856) is 3-[(2-methylphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 3-[(2-methylphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 3-[(2-methylphenyl)carbamoylamino]butanoic acid is Cc1ccccc1NC(=O)NC(C)CC(=O)O.
What is the InChIKey of 3-[(2-methylphenyl)carbamoylamino]butanoic acid?
The InChIKey is PHJUNIMSMSXBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8-5-3-4-6-10(8)14-12(17)13-9(2)7-11(15)16/h3-6,9H,7H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-[(2-methylphenyl)carbamoylamino]butanoic acid?
3-[(2-methylphenyl)carbamoylamino]butanoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 61196856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).