2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid

C14H20N2O4 — CID 62003259

IUPAC2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
SMILESCc1ccc(N(C)C(=O)NC(CCO)C(=O)O)c(C)c1
InChIInChI=1S/C14H20N2O4/c1-9-4-5-12(10(2)8-9)16(3)14(20)15-11(6-7-17)13(18)19/h4-5,8,11,17H,6-7H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyIKJVOVBYMLIMDT-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.28
Rot. Bonds5

About 2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid

2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid (PubChem CID 62003259) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
PubChem CID62003259
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
SMILESCc1ccc(N(C)C(=O)NC(CCO)C(=O)O)c(C)c1
InChIInChI=1S/C14H20N2O4/c1-9-4-5-12(10(2)8-9)16(3)14(20)15-11(6-7-17)13(18)19/h4-5,8,11,17H,6-7H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyIKJVOVBYMLIMDT-UHFFFAOYSA-N
XLogP1.28
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]butanoic acid
CID 62002129
(2S)-4-amino-2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 63717377
(2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107827366
(2R)-2-[[ethyl-(5-hydroxy-2-methylphenyl)carbamoyl]amino]-4-hydroxybutanoic acid
CID 107829638
(2R)-4-hydroxy-2-[(2,4,6-trimethylbenzoyl)amino]butanoic acid
CID 107823222
N-(2,4-dimethylphenyl)-3-hydroxy-N-methylpropanamide
CID 115138834
3-tert-butyl-1-(2,4-dimethylphenyl)-1-methylurea
CID 115695066
(2S)-2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107822367
4-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-3-methoxybutanoic acid
CID 103159203
4-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-oxobut-2-enoic acid
CID 76930790
4-hydroxy-2-[(4-methylbenzoyl)amino]butanoic acid
CID 61243079
(2S)-4-methyl-2-[[methyl-(2-methylphenyl)carbamoyl]amino]pentanoic acid
CID 78979220

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of 2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid (CID 62003259) is 2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid is Cc1ccc(N(C)C(=O)NC(CCO)C(=O)O)c(C)c1.
What is the InChIKey of 2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid?
The InChIKey is IKJVOVBYMLIMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9-4-5-12(10(2)8-9)16(3)14(20)15-11(6-7-17)13(18)19/h4-5,8,11,17H,6-7H2,1-3H3,(H,15,20)(H,18,19).
What are the key properties of 2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid?
2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 62003259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).