prop-2-enyl (2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate

C16H22N2O4 — CID 140590597

IUPACprop-2-enyl (2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate
SMILESC=CCOC(=O)[C@H](CCNC)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H22N2O4/c1-3-11-21-15(19)14(9-10-17-2)18-16(20)22-12-13-7-5-4-6-8-13/h3-8,14,17H,1,9-12H2,2H3,(H,18,20)/t14-/m0/s1
InChIKeyNFGPUVUDDXQKSB-AWEZNQCLSA-N
MW306.36 g/mol
LogP1.62
Rot. Bonds9

About prop-2-enyl (2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate

prop-2-enyl (2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 140590597) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is prop-2-enyl (2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID140590597
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Nameprop-2-enyl (2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate
SMILESC=CCOC(=O)[C@H](CCNC)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H22N2O4/c1-3-11-21-15(19)14(9-10-17-2)18-16(20)22-12-13-7-5-4-6-8-13/h3-8,14,17H,1,9-12H2,2H3,(H,18,20)/t14-/m0/s1
InChIKeyNFGPUVUDDXQKSB-AWEZNQCLSA-N
XLogP1.62
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze prop-2-enyl (2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate 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

(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
prop-2-enyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 11139956
(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-prop-2-enoxypentanoic acid
CID 102479995
(2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid
CID 11311574
benzyl 2-(ethylamino)-4-(methylamino)butanoate
CID 138598569
prop-2-enyl (2S)-5-[(3-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 140590606
benzyl N-(6-methyl-5-oxohept-1-en-4-yl)carbamate
CID 10956741
benzyl N-[(2R)-1-oxo-1-phenylpent-4-en-2-yl]carbamate
CID 86614018
benzyl (2R)-4-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)butanoate
CID 139327227
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10734390

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of prop-2-enyl (2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate (CID 140590597) is prop-2-enyl (2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for prop-2-enyl (2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for prop-2-enyl (2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate is C=CCOC(=O)[C@H](CCNC)NC(=O)OCc1ccccc1.
What is the InChIKey of prop-2-enyl (2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is NFGPUVUDDXQKSB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-3-11-21-15(19)14(9-10-17-2)18-16(20)22-12-13-7-5-4-6-8-13/h3-8,14,17H,1,9-12H2,2H3,(H,18,20)/t14-/m0/s1.
What are the key properties of prop-2-enyl (2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate?
prop-2-enyl (2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 306.36 g/mol, XLogP of 1.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 140590597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).