(2S)-2-amino-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-4-methylpentanamide

C16H24BrN3O2 — CID 119764254

IUPAC(2S)-2-amino-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-4-methylpentanamide
SMILESCc1ccc(Br)cc1NC(=O)CCNC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C16H24BrN3O2/c1-10(2)8-13(18)16(22)19-7-6-15(21)20-14-9-12(17)5-4-11(14)3/h4-5,9-10,13H,6-8,18H2,1-3H3,(H,19,22)(H,20,21)/t13-/m0/s1
InChIKeyYDQPSKSXSSSIGV-ZDUSSCGKSA-N
MW370.29 g/mol
LogP2.58
Rot. Bonds7

About (2S)-2-amino-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-4-methylpentanamide

(2S)-2-amino-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-4-methylpentanamide (PubChem CID 119764254) has the molecular formula C16H24BrN3O2 and a molecular weight of 370.29 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-4-methylpentanamide
PubChem CID119764254
Molecular FormulaC16H24BrN3O2
Molecular Weight370.29 g/mol
Exact Mass369.11
IUPAC Name(2S)-2-amino-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-4-methylpentanamide
SMILESCc1ccc(Br)cc1NC(=O)CCNC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C16H24BrN3O2/c1-10(2)8-13(18)16(22)19-7-6-15(21)20-14-9-12(17)5-4-11(14)3/h4-5,9-10,13H,6-8,18H2,1-3H3,(H,19,22)(H,20,21)/t13-/m0/s1
InChIKeyYDQPSKSXSSSIGV-ZDUSSCGKSA-N
XLogP2.58
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-(5-bromo-2-methylphenyl)-4-methylpentanamide
CID 43712543
(2R)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylbutanamide
CID 94819863
3-[(2-aminoacetyl)amino]-N-(5-bromo-2-methylphenyl)propanamide
CID 119312307
N-(5-bromo-2-methylphenyl)-3-(propan-2-ylamino)propanamide
CID 60852007
(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylpentanamide
CID 119781006
N-(5-bromo-2-methylphenyl)butanamide
CID 43806329
N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111178327
(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylpentanamide;hydrochloride
CID 119781005
2-amino-N-(2,5-dimethylphenyl)-4-methylpentanamide
CID 24690389
2-amino-N-(5-bromo-2-methylphenyl)propanamide;hydrochloride
CID 119279910
N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-4-(methylamino)butanamide;hydrochloride
CID 119764217
1-amino-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]cyclohexane-1-carboxamide
CID 119312323

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-4-methylpentanamide (CID 119764254) is (2S)-2-amino-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-4-methylpentanamide is Cc1ccc(Br)cc1NC(=O)CCNC(=O)[C@@H](N)CC(C)C.
What is the InChIKey of (2S)-2-amino-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-4-methylpentanamide?
The InChIKey is YDQPSKSXSSSIGV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24BrN3O2/c1-10(2)8-13(18)16(22)19-7-6-15(21)20-14-9-12(17)5-4-11(14)3/h4-5,9-10,13H,6-8,18H2,1-3H3,(H,19,22)(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-4-methylpentanamide?
(2S)-2-amino-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-4-methylpentanamide has a molecular weight of 370.29 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-4-methylpentanamide is sourced from PubChem (CID 119764254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).