[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid

C9H14N2O3 — CID 87638945

IUPAC[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid
SMILESC=CCNC(=O)[C@H](CC=C)NC(=O)O
InChIInChI=1S/C9H14N2O3/c1-3-5-7(11-9(13)14)8(12)10-6-4-2/h3-4,7,11H,1-2,5-6H2,(H,10,12)(H,13,14)/t7-/m0/s1
InChIKeyOEYPEHQQNVPOAS-ZETCQYMHSA-N
MW198.22 g/mol
LogP0.50
Rot. Bonds6

About [(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid

[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid (PubChem CID 87638945) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid
PubChem CID87638945
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid
SMILESC=CCNC(=O)[C@H](CC=C)NC(=O)O
InChIInChI=1S/C9H14N2O3/c1-3-5-7(11-9(13)14)8(12)10-6-4-2/h3-4,7,11H,1-2,5-6H2,(H,10,12)(H,13,14)/t7-/m0/s1
InChIKeyOEYPEHQQNVPOAS-ZETCQYMHSA-N
XLogP0.50
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[1-(dimethylamino)-1-oxopent-4-en-2-yl]carbamate
CID 10442770
N-methyl-2-(propanoylamino)pent-4-enamide
CID 22926605
2-Acetamidopent-4-enamide
CID 23273486
2-acetamido-N-methylpent-4-enamide
CID 58637759
2-[2-(Methylamino)pent-4-enoylamino]acetic acid
CID 58637795
2-[2-(Propanoylamino)pent-4-enoylamino]acetic acid
CID 58637810
3,6-Bis(prop-2-enyl)piperazine-2,5-dione
CID 67050126
(5-Ethenyl-2-oxopyrrolidin-3-yl)carbamic acid
CID 67915212
1,1-dimethylethyl {(1S)-1-[(2-propen-1-ylamino)carbonyl]-3-buten-1-yl}carbamate
CID 86636939
[1-[Methoxy(methyl)amino]-1-oxopent-4-en-2-yl]carbamic acid
CID 87177110
tert-butyl-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid
CID 87210433
tert-butyl-[(2S)-4-methyl-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid
CID 87547650

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid (CID 87638945) is [(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid is C=CCNC(=O)[C@H](CC=C)NC(=O)O.
What is the InChIKey of [(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid?
The InChIKey is OEYPEHQQNVPOAS-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-3-5-7(11-9(13)14)8(12)10-6-4-2/h3-4,7,11H,1-2,5-6H2,(H,10,12)(H,13,14)/t7-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid?
[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid has a molecular weight of 198.22 g/mol, XLogP of 0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid is sourced from PubChem (CID 87638945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).