2-(N-[methyl(pentan-3-yl)carbamoyl]anilino)acetic acid

C15H22N2O3 — CID 61202713

IUPAC2-(N-[methyl(pentan-3-yl)carbamoyl]anilino)acetic acid
SMILESCCC(CC)N(C)C(=O)N(CC(=O)O)c1ccccc1
InChIInChI=1S/C15H22N2O3/c1-4-12(5-2)16(3)15(20)17(11-14(18)19)13-9-7-6-8-10-13/h6-10,12H,4-5,11H2,1-3H3,(H,18,19)
InChIKeyZGBQRFACCOFLAQ-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.82
Rot. Bonds6

About 2-(N-[methyl(pentan-3-yl)carbamoyl]anilino)acetic acid

2-(N-[methyl(pentan-3-yl)carbamoyl]anilino)acetic acid (PubChem CID 61202713) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-(N-[methyl(pentan-3-yl)carbamoyl]anilino)acetic acid.

Molecular Properties

Compound Name2-(N-[methyl(pentan-3-yl)carbamoyl]anilino)acetic acid
PubChem CID61202713
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-(N-[methyl(pentan-3-yl)carbamoyl]anilino)acetic acid
SMILESCCC(CC)N(C)C(=O)N(CC(=O)O)c1ccccc1
InChIInChI=1S/C15H22N2O3/c1-4-12(5-2)16(3)15(20)17(11-14(18)19)13-9-7-6-8-10-13/h6-10,12H,4-5,11H2,1-3H3,(H,18,19)
InChIKeyZGBQRFACCOFLAQ-UHFFFAOYSA-N
XLogP2.82
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[N-(diethylcarbamoyl)anilino]acetic acid
CID 61187149
2-(N-[butan-2-yl(methyl)carbamoyl]-4-hydroxyanilino)acetic acid
CID 61194384
2-(N-[ethyl(2-methylpropyl)carbamoyl]anilino)acetic acid
CID 61199656
2-[N-(2-methylpropanoyl)anilino]acetic acid
CID 28764984
2-[N-[2-(aminomethyl)butanoyl]anilino]acetic acid
CID 65229507
2-(N-[(2R)-2-aminopropanoyl]anilino)acetic acid
CID 78973201
2-[methyl-[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid
CID 61201956
3-(N-[methyl(pentan-2-yl)carbamoyl]anilino)propanoic acid
CID 61203469
2-[N-[2-(methylamino)propanoyl]anilino]acetic acid
CID 62638791
4-[[ethyl(phenyl)carbamoyl]-methylamino]butanoic acid
CID 43329801
3-(N-[2-hydroxypropyl(methyl)carbamoyl]anilino)propanoic acid
CID 62338366
1-ethyl-1,3-dimethyl-3-pentan-3-ylurea
CID 116654334

Frequently Asked Questions

What is the IUPAC name of 2-(N-[methyl(pentan-3-yl)carbamoyl]anilino)acetic acid?
The IUPAC name of 2-(N-[methyl(pentan-3-yl)carbamoyl]anilino)acetic acid (CID 61202713) is 2-(N-[methyl(pentan-3-yl)carbamoyl]anilino)acetic acid.
What is the SMILES notation for 2-(N-[methyl(pentan-3-yl)carbamoyl]anilino)acetic acid?
The canonical SMILES for 2-(N-[methyl(pentan-3-yl)carbamoyl]anilino)acetic acid is CCC(CC)N(C)C(=O)N(CC(=O)O)c1ccccc1.
What is the InChIKey of 2-(N-[methyl(pentan-3-yl)carbamoyl]anilino)acetic acid?
The InChIKey is ZGBQRFACCOFLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-12(5-2)16(3)15(20)17(11-14(18)19)13-9-7-6-8-10-13/h6-10,12H,4-5,11H2,1-3H3,(H,18,19).
What are the key properties of 2-(N-[methyl(pentan-3-yl)carbamoyl]anilino)acetic acid?
2-(N-[methyl(pentan-3-yl)carbamoyl]anilino)acetic acid has a molecular weight of 278.35 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[methyl(pentan-3-yl)carbamoyl]anilino)acetic acid is sourced from PubChem (CID 61202713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).