(E,4S,5S)-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]hept-2-enoic acid

C17H23NO4 — CID 10590691

IUPAC(E,4S,5S)-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]hept-2-enoic acid
SMILESCC[C@H](C)[C@@H](/C=C/C(=O)O)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO4/c1-4-13(2)15(10-11-16(19)20)18(3)17(21)22-12-14-8-6-5-7-9-14/h5-11,13,15H,4,12H2,1-3H3,(H,19,20)/b11-10+/t13-,15+/m0/s1
InChIKeyINAWHECGYWWVAM-VLMQMFMZSA-N
MW305.37 g/mol
LogP3.31
Rot. Bonds7

About (E,4S,5S)-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]hept-2-enoic acid

(E,4S,5S)-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]hept-2-enoic acid (PubChem CID 10590691) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (E,4S,5S)-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]hept-2-enoic acid.

Molecular Properties

Compound Name(E,4S,5S)-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]hept-2-enoic acid
PubChem CID10590691
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(E,4S,5S)-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]hept-2-enoic acid
SMILESCC[C@H](C)[C@@H](/C=C/C(=O)O)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO4/c1-4-13(2)15(10-11-16(19)20)18(3)17(21)22-12-14-8-6-5-7-9-14/h5-11,13,15H,4,12H2,1-3H3,(H,19,20)/b11-10+/t13-,15+/m0/s1
InChIKeyINAWHECGYWWVAM-VLMQMFMZSA-N
XLogP3.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate
CID 22883911
(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 14730227
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
benzyl N-methyl-N-(1-methylsulfanylpropan-2-yl)carbamate
CID 67311271
benzyl N-(iodomethoxy)-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamate
CID 173256765
benzyl N-(3,3-dimethylbutan-2-yl)-N-methylcarbamate
CID 130159197
benzyl N-methyl-N-(1-oxohexan-2-yl)carbamate
CID 78143144
benzyl N-methyl-N-(3-methyl-1-pyrrolidin-1-ylpentan-2-yl)carbamate
CID 4712732
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 75492678
6-[methyl(phenylmethoxycarbonyl)amino]heptanoic acid
CID 57011998

Frequently Asked Questions

What is the IUPAC name of (E,4S,5S)-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]hept-2-enoic acid?
The IUPAC name of (E,4S,5S)-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]hept-2-enoic acid (CID 10590691) is (E,4S,5S)-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]hept-2-enoic acid.
What is the SMILES notation for (E,4S,5S)-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]hept-2-enoic acid?
The canonical SMILES for (E,4S,5S)-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]hept-2-enoic acid is CC[C@H](C)[C@@H](/C=C/C(=O)O)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of (E,4S,5S)-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]hept-2-enoic acid?
The InChIKey is INAWHECGYWWVAM-VLMQMFMZSA-N. The full InChI is InChI=1S/C17H23NO4/c1-4-13(2)15(10-11-16(19)20)18(3)17(21)22-12-14-8-6-5-7-9-14/h5-11,13,15H,4,12H2,1-3H3,(H,19,20)/b11-10+/t13-,15+/m0/s1.
What are the key properties of (E,4S,5S)-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]hept-2-enoic acid?
(E,4S,5S)-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]hept-2-enoic acid has a molecular weight of 305.37 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5S)-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]hept-2-enoic acid is sourced from PubChem (CID 10590691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).