(2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylpentanoic acid

C15H22N2O3 — CID 16681779

IUPAC(2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)Nc1ccc(C)cc1C)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-5-10(3)13(14(18)19)17-15(20)16-12-7-6-9(2)8-11(12)4/h6-8,10,13H,5H2,1-4H3,(H,18,19)(H2,16,17,20)/t10?,13-/m0/s1
InChIKeyUEBATBSNGCOGAK-HQVZTVAUSA-N
MW278.35 g/mol
LogP2.92
Rot. Bonds5

About (2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylpentanoic acid

(2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylpentanoic acid (PubChem CID 16681779) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylpentanoic acid
PubChem CID16681779
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)Nc1ccc(C)cc1C)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-5-10(3)13(14(18)19)17-15(20)16-12-7-6-9(2)8-11(12)4/h6-8,10,13H,5H2,1-4H3,(H,18,19)(H2,16,17,20)/t10?,13-/m0/s1
InChIKeyUEBATBSNGCOGAK-HQVZTVAUSA-N
XLogP2.92
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylpentanoic acid (CID 16681779) is (2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)Nc1ccc(C)cc1C)C(=O)O.
What is the InChIKey of (2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylpentanoic acid?
The InChIKey is UEBATBSNGCOGAK-HQVZTVAUSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-5-10(3)13(14(18)19)17-15(20)16-12-7-6-9(2)8-11(12)4/h6-8,10,13H,5H2,1-4H3,(H,18,19)(H2,16,17,20)/t10?,13-/m0/s1.
What are the key properties of (2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylpentanoic acid?
(2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylpentanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 16681779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).