(2S,3S)-2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid

C15H21BrN2O3 — CID 122099823

IUPAC(2S,3S)-2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCC(=O)Nc1ccc(C)cc1Br)C(=O)O
InChIInChI=1S/C15H21BrN2O3/c1-4-10(3)14(15(20)21)17-8-13(19)18-12-6-5-9(2)7-11(12)16/h5-7,10,14,17H,4,8H2,1-3H3,(H,18,19)(H,20,21)/t10-,14-/m0/s1
InChIKeyOWJPHGDKNHAHSJ-HZMBPMFUSA-N
MW357.25 g/mol
LogP2.78
Rot. Bonds7

About (2S,3S)-2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid (PubChem CID 122099823) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is (2S,3S)-2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
PubChem CID122099823
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name(2S,3S)-2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCC(=O)Nc1ccc(C)cc1Br)C(=O)O
InChIInChI=1S/C15H21BrN2O3/c1-4-10(3)14(15(20)21)17-8-13(19)18-12-6-5-9(2)7-11(12)16/h5-7,10,14,17H,4,8H2,1-3H3,(H,18,19)(H,20,21)/t10-,14-/m0/s1
InChIKeyOWJPHGDKNHAHSJ-HZMBPMFUSA-N
XLogP2.78
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S,3S)-2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-3-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,3S)-3-methyl-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]pentanoic acid
CID 122099830
N-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-2-methylpropanamide
CID 113000553
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
(2S,3S)-2-[[2-(2-iodoanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099851
(2S,3S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61194242
(2S)-2-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 81280954
N'-(2-bromo-4-methylphenyl)-2-methylbutanediamide
CID 82124662
(2S,3S)-3-methyl-2-[[2-oxo-2-(2-phenylanilino)ethyl]amino]pentanoic acid
CID 122099893
(2S)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61199980
2-[[2-(2-methoxy-5-methylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468608
N-(2-bromo-4-methylphenyl)-2-[[(1R)-1-(furan-2-yl)ethyl]amino]acetamide
CID 8918532
N-(2-bromo-4-methylphenyl)-2-(propan-2-ylcarbamoylamino)acetamide
CID 113000579

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid (CID 122099823) is (2S,3S)-2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NCC(=O)Nc1ccc(C)cc1Br)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid?
The InChIKey is OWJPHGDKNHAHSJ-HZMBPMFUSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-4-10(3)14(15(20)21)17-8-13(19)18-12-6-5-9(2)7-11(12)16/h5-7,10,14,17H,4,8H2,1-3H3,(H,18,19)(H,20,21)/t10-,14-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid has a molecular weight of 357.25 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 122099823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).