(2S)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid

C14H18Br2N2O3 — CID 61183786

IUPAC(2S)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCc1cc(Br)c(NC(=O)N[C@@H](CC(C)C)C(=O)O)c(Br)c1
InChIInChI=1S/C14H18Br2N2O3/c1-7(2)4-11(13(19)20)17-14(21)18-12-9(15)5-8(3)6-10(12)16/h5-7,11H,4H2,1-3H3,(H,19,20)(H2,17,18,21)/t11-/m0/s1
InChIKeyFFKCUTTVIVYWLN-NSHDSACASA-N
MW422.12 g/mol
LogP4.14
Rot. Bonds5

About (2S)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid

(2S)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 61183786) has the molecular formula C14H18Br2N2O3 and a molecular weight of 422.12 g/mol. Its IUPAC name is (2S)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID61183786
Molecular FormulaC14H18Br2N2O3
Molecular Weight422.12 g/mol
Exact Mass419.97
IUPAC Name(2S)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCc1cc(Br)c(NC(=O)N[C@@H](CC(C)C)C(=O)O)c(Br)c1
InChIInChI=1S/C14H18Br2N2O3/c1-7(2)4-11(13(19)20)17-14(21)18-12-9(15)5-8(3)6-10(12)16/h5-7,11H,4H2,1-3H3,(H,19,20)(H2,17,18,21)/t11-/m0/s1
InChIKeyFFKCUTTVIVYWLN-NSHDSACASA-N
XLogP4.14
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.12
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-4-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]pentanoic acid
CID 61184103
4-methyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]pentanoic acid
CID 61181835
(2S)-2-[(2,6-dibromophenyl)carbamoylamino]-4-methylpentanoic acid
CID 107601668
(2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82767019
(2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 107614541
2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61186263
(2S,3R)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965774
(2R)-2-[(4-bromo-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 78976471
(2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 945244
2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61182636
(2R)-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82802514
(2R)-2-amino-N-(2,6-dibromo-4-methylphenyl)-4-methylpentanamide
CID 28991563

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid (CID 61183786) is (2S)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid is Cc1cc(Br)c(NC(=O)N[C@@H](CC(C)C)C(=O)O)c(Br)c1.
What is the InChIKey of (2S)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is FFKCUTTVIVYWLN-NSHDSACASA-N. The full InChI is InChI=1S/C14H18Br2N2O3/c1-7(2)4-11(13(19)20)17-14(21)18-12-9(15)5-8(3)6-10(12)16/h5-7,11H,4H2,1-3H3,(H,19,20)(H2,17,18,21)/t11-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
(2S)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 422.12 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 61183786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).