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

C14H20N2O3 — CID 941989

IUPAC(2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCc1ccc(NC(=O)N[C@H](C(=O)O)C(C)C)c(C)c1
InChIInChI=1S/C14H20N2O3/c1-8(2)12(13(17)18)16-14(19)15-11-6-5-9(3)7-10(11)4/h5-8,12H,1-4H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1
InChIKeyRHPCFKLCFGKOKG-LBPRGKRZSA-N
MW264.32 g/mol
LogP2.53
Rot. Bonds4

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

(2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 941989) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID941989
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name(2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCc1ccc(NC(=O)N[C@H](C(=O)O)C(C)C)c(C)c1
InChIInChI=1S/C14H20N2O3/c1-8(2)12(13(17)18)16-14(19)15-11-6-5-9(3)7-10(11)4/h5-8,12H,1-4H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1
InChIKeyRHPCFKLCFGKOKG-LBPRGKRZSA-N
XLogP2.53
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.53
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-methylbutanoic acid?
The IUPAC name of (2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylbutanoic acid (CID 941989) is (2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylbutanoic acid is Cc1ccc(NC(=O)N[C@H](C(=O)O)C(C)C)c(C)c1.
What is the InChIKey of (2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is RHPCFKLCFGKOKG-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-8(2)12(13(17)18)16-14(19)15-11-6-5-9(3)7-10(11)4/h5-8,12H,1-4H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylbutanoic acid?
(2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.53, 4 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-methylbutanoic acid is sourced from PubChem (CID 941989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).