(2R)-2-ethoxycarbonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid

C16H19NO6 — CID 11823394

IUPAC(2R)-2-ethoxycarbonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid
SMILESC=CC[C@@](NC(=O)OCc1ccccc1)(C(=O)O)C(=O)OCC
InChIInChI=1S/C16H19NO6/c1-3-10-16(13(18)19,14(20)22-4-2)17-15(21)23-11-12-8-6-5-7-9-12/h3,5-9H,1,4,10-11H2,2H3,(H,17,21)(H,18,19)/t16-/m1/s1
InChIKeyKVKXTQZVIZHHQY-MRXNPFEDSA-N
MW321.33 g/mol
LogP1.88
Rot. Bonds8

About (2R)-2-ethoxycarbonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid

(2R)-2-ethoxycarbonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid (PubChem CID 11823394) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is (2R)-2-ethoxycarbonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid.

Molecular Properties

Compound Name(2R)-2-ethoxycarbonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid
PubChem CID11823394
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name(2R)-2-ethoxycarbonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid
SMILESC=CC[C@@](NC(=O)OCc1ccccc1)(C(=O)O)C(=O)OCC
InChIInChI=1S/C16H19NO6/c1-3-10-16(13(18)19,14(20)22-4-2)17-15(21)23-11-12-8-6-5-7-9-12/h3,5-9H,1,4,10-11H2,2H3,(H,17,21)(H,18,19)/t16-/m1/s1
InChIKeyKVKXTQZVIZHHQY-MRXNPFEDSA-N
XLogP1.88
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-2-ethoxycarbonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 140575270
diethyl 2-[1-(phenylmethoxycarbonylamino)butyl]-2-prop-2-enylpropanedioate
CID 11962064
methyl (2S)-2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 18648848
ethyl 2-acetamido-2-(phenylmethoxycarbonylamino)propanoate
CID 86743096
(2S)-4-chloro-2-methyl-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 87094408
methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-enoate
CID 14561229
ethyl (2S)-2-acetyl-2-benzylpent-4-enoate
CID 134961684
benzyl (2S)-2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
CID 154955613
dibenzyl 2-phenyl-2-prop-2-enylpropanedioate
CID 171777576
(3R)-3-hydroxy-3-phenylmethoxycarbonylhex-5-enoic acid
CID 24879672
3-hydroxy-3-phenylmethoxycarbonylhex-5-enoic acid
CID 67043479
(2S)-2-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 51683257

Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethoxycarbonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid?
The IUPAC name of (2R)-2-ethoxycarbonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid (CID 11823394) is (2R)-2-ethoxycarbonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid.
What is the SMILES notation for (2R)-2-ethoxycarbonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid?
The canonical SMILES for (2R)-2-ethoxycarbonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid is C=CC[C@@](NC(=O)OCc1ccccc1)(C(=O)O)C(=O)OCC.
What is the InChIKey of (2R)-2-ethoxycarbonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid?
The InChIKey is KVKXTQZVIZHHQY-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H19NO6/c1-3-10-16(13(18)19,14(20)22-4-2)17-15(21)23-11-12-8-6-5-7-9-12/h3,5-9H,1,4,10-11H2,2H3,(H,17,21)(H,18,19)/t16-/m1/s1.
What are the key properties of (2R)-2-ethoxycarbonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid?
(2R)-2-ethoxycarbonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid has a molecular weight of 321.33 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethoxycarbonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid is sourced from PubChem (CID 11823394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).