(2S)-2-[benzyl-[(E)-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid

C16H21NO3 — CID 87531023

IUPAC(2S)-2-[benzyl-[(E)-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(/C=C/C=O)Cc1ccccc1
InChIInChI=1S/C16H21NO3/c1-13(2)11-15(16(19)20)17(9-6-10-18)12-14-7-4-3-5-8-14/h3-10,13,15H,11-12H2,1-2H3,(H,19,20)/b9-6+/t15-/m0/s1
InChIKeyYLXHYVHULLOHLZ-PPYMECGQSA-N
MW275.35 g/mol
LogP2.70
Rot. Bonds8

About (2S)-2-[benzyl-[(E)-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid

(2S)-2-[benzyl-[(E)-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid (PubChem CID 87531023) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (2S)-2-[benzyl-[(E)-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[benzyl-[(E)-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid
PubChem CID87531023
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(2S)-2-[benzyl-[(E)-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(/C=C/C=O)Cc1ccccc1
InChIInChI=1S/C16H21NO3/c1-13(2)11-15(16(19)20)17(9-6-10-18)12-14-7-4-3-5-8-14/h3-10,13,15H,11-12H2,1-2H3,(H,19,20)/b9-6+/t15-/m0/s1
InChIKeyYLXHYVHULLOHLZ-PPYMECGQSA-N
XLogP2.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592
3-[benzyl(formyl)amino]-2-oxobutanoic acid
CID 139335016
(2S)-2-(dibenzylamino)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one
CID 141419745
(2S)-2-(2,2-dibenzylhydrazinyl)-4-methylpentanoic acid
CID 72736743
(2R)-2-(dibenzylamino)butanoic acid
CID 141083038
(3S)-3-(dibenzylamino)-1-hydroxy-5-methyl-1-methylsulfanylhexan-2-one
CID 10981543
3-[benzyl(formyl)amino]-N,4-dimethyl-2-oxopentanamide
CID 139329226
(2S)-2-[[4-(dimethylamino)phenyl]methyl-methylamino]-4-methylpentanoic acid
CID 54010435
(2S)-2-[(4-bromophenyl)methyl-methylamino]-4-methylpentanoic acid
CID 70068903
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 22907064
(2R)-2-(dibenzylamino)propanoic acid
CID 10754456
4-methyl-2-[methyl(naphthalen-2-ylmethyl)amino]pentanoic acid
CID 22928341

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[(E)-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[benzyl-[(E)-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid (CID 87531023) is (2S)-2-[benzyl-[(E)-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[benzyl-[(E)-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[benzyl-[(E)-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid is CC(C)C[C@@H](C(=O)O)N(/C=C/C=O)Cc1ccccc1.
What is the InChIKey of (2S)-2-[benzyl-[(E)-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid?
The InChIKey is YLXHYVHULLOHLZ-PPYMECGQSA-N. The full InChI is InChI=1S/C16H21NO3/c1-13(2)11-15(16(19)20)17(9-6-10-18)12-14-7-4-3-5-8-14/h3-10,13,15H,11-12H2,1-2H3,(H,19,20)/b9-6+/t15-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[(E)-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid?
(2S)-2-[benzyl-[(E)-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[(E)-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 87531023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).