[(2S)-1-oxo-1-(prop-2-enylamino)butan-2-yl]carbamic acid

C8H14N2O3 — CID 141301566

IUPAC[(2S)-1-oxo-1-(prop-2-enylamino)butan-2-yl]carbamic acid
SMILESC=CCNC(=O)[C@H](CC)NC(=O)O
InChIInChI=1S/C8H14N2O3/c1-3-5-9-7(11)6(4-2)10-8(12)13/h3,6,10H,1,4-5H2,2H3,(H,9,11)(H,12,13)/t6-/m0/s1
InChIKeyNPRQLRLPKIRPPD-LURJTMIESA-N
MW186.21 g/mol
LogP0.33
Rot. Bonds5

About [(2S)-1-oxo-1-(prop-2-enylamino)butan-2-yl]carbamic acid

[(2S)-1-oxo-1-(prop-2-enylamino)butan-2-yl]carbamic acid (PubChem CID 141301566) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(prop-2-enylamino)butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(prop-2-enylamino)butan-2-yl]carbamic acid
PubChem CID141301566
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Name[(2S)-1-oxo-1-(prop-2-enylamino)butan-2-yl]carbamic acid
SMILESC=CCNC(=O)[C@H](CC)NC(=O)O
InChIInChI=1S/C8H14N2O3/c1-3-5-9-7(11)6(4-2)10-8(12)13/h3,6,10H,1,4-5H2,2H3,(H,9,11)(H,12,13)/t6-/m0/s1
InChIKeyNPRQLRLPKIRPPD-LURJTMIESA-N
XLogP0.33
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.33
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

(2S)-2-acetamido-N-prop-2-enylbutanediamide
CID 146035933
[1-(2-Methylprop-2-enylamino)-1-oxopropan-2-yl]carbamic acid
CID 21251987
methyl N-[(2S)-1-amino-1-oxobutan-2-yl]-N-prop-2-enylcarbamate
CID 25172830
2-[2-(Methylamino)pent-4-enoylamino]acetic acid
CID 58637795
methyl N-(1-amino-1-oxobutan-2-yl)-N-prop-2-enylcarbamate
CID 74426900
(S)-tert-butyl 1-(allylamino)-1-oxobutan-2-ylcarbamate
CID 86654756
tert-butyl-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid
CID 87210433
tert-butyl N-[1-oxo-1-(prop-2-enylamino)butan-2-yl]carbamate
CID 87319476
[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid
CID 87638945
[(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylcarbamic acid
CID 87757841
[(2S)-1-(2-methylprop-2-enylamino)-1-oxopropan-2-yl]carbamic acid
CID 88218860
[(2S)-3-methyl-1-[methyl(pent-4-enyl)amino]-1-oxobutan-2-yl]carbamic acid
CID 88230911

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)butan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)butan-2-yl]carbamic acid (CID 141301566) is [(2S)-1-oxo-1-(prop-2-enylamino)butan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-oxo-1-(prop-2-enylamino)butan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-oxo-1-(prop-2-enylamino)butan-2-yl]carbamic acid is C=CCNC(=O)[C@H](CC)NC(=O)O.
What is the InChIKey of [(2S)-1-oxo-1-(prop-2-enylamino)butan-2-yl]carbamic acid?
The InChIKey is NPRQLRLPKIRPPD-LURJTMIESA-N. The full InChI is InChI=1S/C8H14N2O3/c1-3-5-9-7(11)6(4-2)10-8(12)13/h3,6,10H,1,4-5H2,2H3,(H,9,11)(H,12,13)/t6-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(prop-2-enylamino)butan-2-yl]carbamic acid?
[(2S)-1-oxo-1-(prop-2-enylamino)butan-2-yl]carbamic acid has a molecular weight of 186.21 g/mol, XLogP of 0.33, 5 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)butan-2-yl]carbamic acid is sourced from PubChem (CID 141301566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).