2-[4-(2-methylpropylcarbamoylamino)phenyl]acetic acid

C13H18N2O3 — CID 61188287

IUPAC2-[4-(2-methylpropylcarbamoylamino)phenyl]acetic acid
SMILESCC(C)CNC(=O)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H18N2O3/c1-9(2)8-14-13(18)15-11-5-3-10(4-6-11)7-12(16)17/h3-6,9H,7-8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyKXMOLJSEYNFBLN-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.09
Rot. Bonds5

About 2-[4-(2-methylpropylcarbamoylamino)phenyl]acetic acid

2-[4-(2-methylpropylcarbamoylamino)phenyl]acetic acid (PubChem CID 61188287) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[4-(2-methylpropylcarbamoylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-methylpropylcarbamoylamino)phenyl]acetic acid
PubChem CID61188287
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-[4-(2-methylpropylcarbamoylamino)phenyl]acetic acid
SMILESCC(C)CNC(=O)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H18N2O3/c1-9(2)8-14-13(18)15-11-5-3-10(4-6-11)7-12(16)17/h3-6,9H,7-8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyKXMOLJSEYNFBLN-UHFFFAOYSA-N
XLogP2.09
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 ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-methylpropylcarbamoylamino)benzoic acid
CID 39732866
1-(4-hydroxyphenyl)-3-(2-methylpropyl)urea
CID 22947333
1-[4-[[4-(carbamoylamino)phenyl]methyl]phenyl]-3-(2-methylpropyl)urea
CID 177002479
1-(4-fluorophenyl)-3-(2-methylpropyl)urea
CID 17390126
2-[4-(phenylcarbamoylamino)phenyl]acetic acid
CID 564698
2-[4-(3,3-dimethylbutan-2-ylcarbamoylamino)phenyl]acetic acid
CID 104829403
2-methyl-2-[4-(2-methylpropylcarbamoylamino)phenyl]propanoic acid
CID 80555855
N-methyl-4-(2-methylpropylcarbamoylamino)benzamide
CID 47200661
2-[4-[(4-bromophenyl)methylcarbamoylamino]phenyl]acetic acid
CID 108899454
N-ethyl-4-(2-methylpropylcarbamoylamino)benzamide
CID 47238365
1-(2-chloropropyl)-3-phenylurea
CID 70181020
4-[[4-(carboxymethyl)phenyl]carbamoylamino]benzoic acid
CID 127562090

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropylcarbamoylamino)phenyl]acetic acid?
The IUPAC name of 2-[4-(2-methylpropylcarbamoylamino)phenyl]acetic acid (CID 61188287) is 2-[4-(2-methylpropylcarbamoylamino)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(2-methylpropylcarbamoylamino)phenyl]acetic acid?
The canonical SMILES for 2-[4-(2-methylpropylcarbamoylamino)phenyl]acetic acid is CC(C)CNC(=O)Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(2-methylpropylcarbamoylamino)phenyl]acetic acid?
The InChIKey is KXMOLJSEYNFBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(2)8-14-13(18)15-11-5-3-10(4-6-11)7-12(16)17/h3-6,9H,7-8H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[4-(2-methylpropylcarbamoylamino)phenyl]acetic acid?
2-[4-(2-methylpropylcarbamoylamino)phenyl]acetic acid has a molecular weight of 250.30 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropylcarbamoylamino)phenyl]acetic acid is sourced from PubChem (CID 61188287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).