(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-prop-2-enoxypropanoic acid

C15H19NO5 — CID 163364384

IUPAC(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-prop-2-enoxypropanoic acid
SMILESC=CCOC[C@@H](C(=O)O)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO5/c1-3-9-20-11-13(14(17)18)16(2)15(19)21-10-12-7-5-4-6-8-12/h3-8,13H,1,9-11H2,2H3,(H,17,18)/t13-/m0/s1
InChIKeyXPMIZSFXEQMWOA-ZDUSSCGKSA-N
MW293.32 g/mol
LogP1.91
Rot. Bonds8

About (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-prop-2-enoxypropanoic acid

(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-prop-2-enoxypropanoic acid (PubChem CID 163364384) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-prop-2-enoxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-prop-2-enoxypropanoic acid
PubChem CID163364384
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-prop-2-enoxypropanoic acid
SMILESC=CCOC[C@@H](C(=O)O)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO5/c1-3-9-20-11-13(14(17)18)16(2)15(19)21-10-12-7-5-4-6-8-12/h3-8,13H,1,9-11H2,2H3,(H,17,18)/t13-/m0/s1
InChIKeyXPMIZSFXEQMWOA-ZDUSSCGKSA-N
XLogP1.91
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-methyl-N-(1-phenyl-3-prop-2-enoxypropan-2-yl)carbamate
CID 11371197
2-[methyl(prop-2-enoxycarbonyl)amino]-3-phenylpropanoic acid
CID 22065908
3-(3-methyl-3-phenylmethoxybutoxy)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 146471794
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
(2R)-6-amino-2-[methyl(phenylmethoxycarbonyl)amino]hexanoic acid
CID 162974941
(2R,3S)-3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]pent-4-enoic acid
CID 50900716
4-ethylsulfanyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 116504420
(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 158253839
(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-4-[(R)-methylsulfinyl]butanoic acid
CID 11088297
3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22065911
(3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 91613771
(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 14730227

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-prop-2-enoxypropanoic acid?
The IUPAC name of (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-prop-2-enoxypropanoic acid (CID 163364384) is (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-prop-2-enoxypropanoic acid.
What is the SMILES notation for (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-prop-2-enoxypropanoic acid?
The canonical SMILES for (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-prop-2-enoxypropanoic acid is C=CCOC[C@@H](C(=O)O)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-prop-2-enoxypropanoic acid?
The InChIKey is XPMIZSFXEQMWOA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19NO5/c1-3-9-20-11-13(14(17)18)16(2)15(19)21-10-12-7-5-4-6-8-12/h3-8,13H,1,9-11H2,2H3,(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-prop-2-enoxypropanoic acid?
(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-prop-2-enoxypropanoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-prop-2-enoxypropanoic acid is sourced from PubChem (CID 163364384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).