2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide

C17H25N3O3 — CID 14703982

IUPAC2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide
SMILESCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(N)=O
InChIInChI=1S/C17H25N3O3/c1-11(2)9-14(16(18)22)20-17(23)15(19-12(3)21)10-13-7-5-4-6-8-13/h4-8,11,14-15H,9-10H2,1-3H3,(H2,18,22)(H,19,21)(H,20,23)
InChIKeyMIBKYCHGORAHFL-UHFFFAOYSA-N
MW319.41 g/mol
LogP0.75
Rot. Bonds8

About 2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide

2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide (PubChem CID 14703982) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide.

Molecular Properties

Compound Name2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide
PubChem CID14703982
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide
SMILESCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(N)=O
InChIInChI=1S/C17H25N3O3/c1-11(2)9-14(16(18)22)20-17(23)15(19-12(3)21)10-13-7-5-4-6-8-13/h4-8,11,14-15H,9-10H2,1-3H3,(H2,18,22)(H,19,21)(H,20,23)
InChIKeyMIBKYCHGORAHFL-UHFFFAOYSA-N
XLogP0.75
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4-methylpentanamide
CID 71575926
(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
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
(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-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanamide
CID 101132689
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 7016090
(2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
CID 101146922
2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71463173
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
CID 102417733
tert-butyl N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 40793871
tert-butyl N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15030956
2-acetamido-3-phenylpropanamide;ethane
CID 144643683

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide?
The IUPAC name of 2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide (CID 14703982) is 2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide.
What is the SMILES notation for 2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide?
The canonical SMILES for 2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide is CC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(N)=O.
What is the InChIKey of 2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide?
The InChIKey is MIBKYCHGORAHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-11(2)9-14(16(18)22)20-17(23)15(19-12(3)21)10-13-7-5-4-6-8-13/h4-8,11,14-15H,9-10H2,1-3H3,(H2,18,22)(H,19,21)(H,20,23).
What are the key properties of 2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide?
2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide has a molecular weight of 319.41 g/mol, XLogP of 0.75, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide is sourced from PubChem (CID 14703982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).