methyl (3S)-3-(prop-2-enoxycarbonylamino)butanoate

C9H15NO4 — CID 11435600

IUPACmethyl (3S)-3-(prop-2-enoxycarbonylamino)butanoate
SMILESC=CCOC(=O)N[C@@H](C)CC(=O)OC
InChIInChI=1S/C9H15NO4/c1-4-5-14-9(12)10-7(2)6-8(11)13-3/h4,7H,1,5-6H2,2-3H3,(H,10,12)/t7-/m0/s1
InChIKeyHBQLEYVNOKKHAD-ZETCQYMHSA-N
MW201.22 g/mol
LogP0.85
Rot. Bonds5

About methyl (3S)-3-(prop-2-enoxycarbonylamino)butanoate

methyl (3S)-3-(prop-2-enoxycarbonylamino)butanoate (PubChem CID 11435600) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is methyl (3S)-3-(prop-2-enoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(prop-2-enoxycarbonylamino)butanoate
PubChem CID11435600
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Namemethyl (3S)-3-(prop-2-enoxycarbonylamino)butanoate
SMILESC=CCOC(=O)N[C@@H](C)CC(=O)OC
InChIInChI=1S/C9H15NO4/c1-4-5-14-9(12)10-7(2)6-8(11)13-3/h4,7H,1,5-6H2,2-3H3,(H,10,12)/t7-/m0/s1
InChIKeyHBQLEYVNOKKHAD-ZETCQYMHSA-N
XLogP0.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3S)-3-(prop-2-enoxycarbonylamino)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

beta-Alanine, N-allyloxycarbonyl-, hexyl ester
CID 91691234
beta-Alanine, N-allyloxycarbonyl-, allyl ester
CID 91691278
4,4,4-Trifluoro-3-{[(prop-2-en-1-yloxy)carbonyl]amino}butanoic acid
CID 165907898
4,4-Difluoro-3-{[(prop-2-en-1-yloxy)carbonyl]amino}butanoic acid
CID 165918587
prop-2-enyl N-[(3S)-5-oxooxolan-3-yl]carbamate
CID 12140649
(3S)-4-hydroxy-3-(prop-2-enoxycarbonylamino)butanoic acid
CID 12140650
N-(allyloxycarbonyl)-3-aminopropionic acid
CID 15381099
Boc-L-beta-homoalanine allyl ester
CID 16216982
4-Hydroxy-3-(prop-2-enoxycarbonylamino)butanoic acid
CID 18623706
3-{[(Prop-2-en-1-yloxy)carbonyl]amino}butanoic acid
CID 21074691
prop-2-enyl N-(1-oxobutan-2-yl)carbamate
CID 22094399
ethyl (3R)-3,4-bis(prop-2-enoxycarbonylamino)butanoate
CID 53764258

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(prop-2-enoxycarbonylamino)butanoate?
The IUPAC name of methyl (3S)-3-(prop-2-enoxycarbonylamino)butanoate (CID 11435600) is methyl (3S)-3-(prop-2-enoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (3S)-3-(prop-2-enoxycarbonylamino)butanoate?
The canonical SMILES for methyl (3S)-3-(prop-2-enoxycarbonylamino)butanoate is C=CCOC(=O)N[C@@H](C)CC(=O)OC.
What is the InChIKey of methyl (3S)-3-(prop-2-enoxycarbonylamino)butanoate?
The InChIKey is HBQLEYVNOKKHAD-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15NO4/c1-4-5-14-9(12)10-7(2)6-8(11)13-3/h4,7H,1,5-6H2,2-3H3,(H,10,12)/t7-/m0/s1.
What are the key properties of methyl (3S)-3-(prop-2-enoxycarbonylamino)butanoate?
methyl (3S)-3-(prop-2-enoxycarbonylamino)butanoate has a molecular weight of 201.22 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(prop-2-enoxycarbonylamino)butanoate is sourced from PubChem (CID 11435600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).