2-[[2-(2-chloroacetyl)imino-4-phenylbutanoyl]amino]-4-methylpentanamide

C18H24ClN3O3 — CID 145051323

IUPAC2-[[2-(2-chloroacetyl)imino-4-phenylbutanoyl]amino]-4-methylpentanamide
SMILESCC(C)CC(NC(=O)/C(CCc1ccccc1)=N\C(=O)CCl)C(N)=O
InChIInChI=1S/C18H24ClN3O3/c1-12(2)10-15(17(20)24)22-18(25)14(21-16(23)11-19)9-8-13-6-4-3-5-7-13/h3-7,12,15H,8-11H2,1-2H3,(H2,20,24)(H,22,25)/b21-14-
InChIKeyROBOZQVGXXLIDE-STZFKDTASA-N
MW365.86 g/mol
LogP1.84
Rot. Bonds9

About 2-[[2-(2-chloroacetyl)imino-4-phenylbutanoyl]amino]-4-methylpentanamide

2-[[2-(2-chloroacetyl)imino-4-phenylbutanoyl]amino]-4-methylpentanamide (PubChem CID 145051323) has the molecular formula C18H24ClN3O3 and a molecular weight of 365.86 g/mol. Its IUPAC name is 2-[[2-(2-chloroacetyl)imino-4-phenylbutanoyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name2-[[2-(2-chloroacetyl)imino-4-phenylbutanoyl]amino]-4-methylpentanamide
PubChem CID145051323
Molecular FormulaC18H24ClN3O3
Molecular Weight365.86 g/mol
Exact Mass365.15
IUPAC Name2-[[2-(2-chloroacetyl)imino-4-phenylbutanoyl]amino]-4-methylpentanamide
SMILESCC(C)CC(NC(=O)/C(CCc1ccccc1)=N\C(=O)CCl)C(N)=O
InChIInChI=1S/C18H24ClN3O3/c1-12(2)10-15(17(20)24)22-18(25)14(21-16(23)11-19)9-8-13-6-4-3-5-7-13/h3-7,12,15H,8-11H2,1-2H3,(H2,20,24)(H,22,25)/b21-14-
InChIKeyROBOZQVGXXLIDE-STZFKDTASA-N
XLogP1.84
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 22574938
(2S)-4-methyl-2-[[2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]acetyl]amino]pentanamide
CID 45277465
benzyl (2S)-4-methyl-2-[(2-oxo-4-phenylbutanoyl)amino]pentanoate
CID 10894222
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 7016090
N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-benzylbenzamide
CID 173218917
2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide
CID 14703982
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 10168344
(2S)-2-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N'-[2-(4-phenylphenyl)ethyl]pentanediamide
CID 69486836
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide
CID 134827658
ethane;(2S)-2-(methylamino)-4-phenylbutanamide
CID 142110580
benzyl N-[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamate
CID 14404662

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chloroacetyl)imino-4-phenylbutanoyl]amino]-4-methylpentanamide?
The IUPAC name of 2-[[2-(2-chloroacetyl)imino-4-phenylbutanoyl]amino]-4-methylpentanamide (CID 145051323) is 2-[[2-(2-chloroacetyl)imino-4-phenylbutanoyl]amino]-4-methylpentanamide.
What is the SMILES notation for 2-[[2-(2-chloroacetyl)imino-4-phenylbutanoyl]amino]-4-methylpentanamide?
The canonical SMILES for 2-[[2-(2-chloroacetyl)imino-4-phenylbutanoyl]amino]-4-methylpentanamide is CC(C)CC(NC(=O)/C(CCc1ccccc1)=N\C(=O)CCl)C(N)=O.
What is the InChIKey of 2-[[2-(2-chloroacetyl)imino-4-phenylbutanoyl]amino]-4-methylpentanamide?
The InChIKey is ROBOZQVGXXLIDE-STZFKDTASA-N. The full InChI is InChI=1S/C18H24ClN3O3/c1-12(2)10-15(17(20)24)22-18(25)14(21-16(23)11-19)9-8-13-6-4-3-5-7-13/h3-7,12,15H,8-11H2,1-2H3,(H2,20,24)(H,22,25)/b21-14-.
What are the key properties of 2-[[2-(2-chloroacetyl)imino-4-phenylbutanoyl]amino]-4-methylpentanamide?
2-[[2-(2-chloroacetyl)imino-4-phenylbutanoyl]amino]-4-methylpentanamide has a molecular weight of 365.86 g/mol, XLogP of 1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chloroacetyl)imino-4-phenylbutanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 145051323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).