N-(3-amino-2-hydroxy-3-oxopropyl)but-3-enamide

C7H12N2O3 — CID 106164737

IUPACN-(3-amino-2-hydroxy-3-oxopropyl)but-3-enamide
SMILESC=CCC(=O)NCC(O)C(N)=O
InChIInChI=1S/C7H12N2O3/c1-2-3-6(11)9-4-5(10)7(8)12/h2,5,10H,1,3-4H2,(H2,8,12)(H,9,11)
InChIKeyYMBOCFDVGADLRD-UHFFFAOYSA-N
MW172.18 g/mol
LogP-1.48
Rot. Bonds5

About N-(3-amino-2-hydroxy-3-oxopropyl)but-3-enamide

N-(3-amino-2-hydroxy-3-oxopropyl)but-3-enamide (PubChem CID 106164737) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is N-(3-amino-2-hydroxy-3-oxopropyl)but-3-enamide.

Molecular Properties

Compound NameN-(3-amino-2-hydroxy-3-oxopropyl)but-3-enamide
PubChem CID106164737
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC NameN-(3-amino-2-hydroxy-3-oxopropyl)but-3-enamide
SMILESC=CCC(=O)NCC(O)C(N)=O
InChIInChI=1S/C7H12N2O3/c1-2-3-6(11)9-4-5(10)7(8)12/h2,5,10H,1,3-4H2,(H2,8,12)(H,9,11)
InChIKeyYMBOCFDVGADLRD-UHFFFAOYSA-N
XLogP-1.48
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-1.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-N-(prop-2-en-1-yl)propanamide
CID 223415
8Fzb7U9ryw
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2-hydroxy-N,N'-bis(prop-2-enyl)propanediamide
CID 59934483
N-(2-hydroxyethyl)but-3-enamide
CID 62677590
2-Hydroxy-3-(prop-2-enylamino)propanamide
CID 88845668
(2S)-2-hydroxy-N-methyl-3-(prop-2-enylamino)propanamide
CID 90065128
N-[3-(diethylamino)-2-hydroxypropyl]but-3-enamide
CID 90245955
N-[(2R)-3-[but-3-enyl(ethyl)amino]-2-hydroxypropyl]acetamide
CID 90250305
2-hydroxy-N-(3-hydroxyprop-2-enyl)propanamide
CID 135304702
N-ethyl-2-hydroxypent-4-enamide
CID 140135052
2-hydroxy-N',N'-bis(prop-2-enyl)propanediamide
CID 141584102
2-hydroxy-3-(prop-2-enoylamino)-N-prop-2-enylpropanamide
CID 147004799

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-hydroxy-3-oxopropyl)but-3-enamide?
The IUPAC name of N-(3-amino-2-hydroxy-3-oxopropyl)but-3-enamide (CID 106164737) is N-(3-amino-2-hydroxy-3-oxopropyl)but-3-enamide.
What is the SMILES notation for N-(3-amino-2-hydroxy-3-oxopropyl)but-3-enamide?
The canonical SMILES for N-(3-amino-2-hydroxy-3-oxopropyl)but-3-enamide is C=CCC(=O)NCC(O)C(N)=O.
What is the InChIKey of N-(3-amino-2-hydroxy-3-oxopropyl)but-3-enamide?
The InChIKey is YMBOCFDVGADLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3/c1-2-3-6(11)9-4-5(10)7(8)12/h2,5,10H,1,3-4H2,(H2,8,12)(H,9,11).
What are the key properties of N-(3-amino-2-hydroxy-3-oxopropyl)but-3-enamide?
N-(3-amino-2-hydroxy-3-oxopropyl)but-3-enamide has a molecular weight of 172.18 g/mol, XLogP of -1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-hydroxy-3-oxopropyl)but-3-enamide is sourced from PubChem (CID 106164737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).