(2S)-2-amino-N-prop-2-enylbutanediamide

C7H13N3O2 — CID 18665391

IUPAC(2S)-2-amino-N-prop-2-enylbutanediamide
SMILESC=CCNC(=O)[C@@H](N)CC(N)=O
InChIInChI=1S/C7H13N3O2/c1-2-3-10-7(12)5(8)4-6(9)11/h2,5H,1,3-4,8H2,(H2,9,11)(H,10,12)/t5-/m0/s1
InChIKeyHKLFPWMDYZCVGM-YFKPBYRVSA-N
MW171.20 g/mol
LogP-1.51
Rot. Bonds5

About (2S)-2-amino-N-prop-2-enylbutanediamide

(2S)-2-amino-N-prop-2-enylbutanediamide (PubChem CID 18665391) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is (2S)-2-amino-N-prop-2-enylbutanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N-prop-2-enylbutanediamide
PubChem CID18665391
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name(2S)-2-amino-N-prop-2-enylbutanediamide
SMILESC=CCNC(=O)[C@@H](N)CC(N)=O
InChIInChI=1S/C7H13N3O2/c1-2-3-10-7(12)5(8)4-6(9)11/h2,5H,1,3-4,8H2,(H2,9,11)(H,10,12)/t5-/m0/s1
InChIKeyHKLFPWMDYZCVGM-YFKPBYRVSA-N
XLogP-1.51
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-1.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-prop-2-enylbutanediamide?
The IUPAC name of (2S)-2-amino-N-prop-2-enylbutanediamide (CID 18665391) is (2S)-2-amino-N-prop-2-enylbutanediamide.
What is the SMILES notation for (2S)-2-amino-N-prop-2-enylbutanediamide?
The canonical SMILES for (2S)-2-amino-N-prop-2-enylbutanediamide is C=CCNC(=O)[C@@H](N)CC(N)=O.
What is the InChIKey of (2S)-2-amino-N-prop-2-enylbutanediamide?
The InChIKey is HKLFPWMDYZCVGM-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-2-3-10-7(12)5(8)4-6(9)11/h2,5H,1,3-4,8H2,(H2,9,11)(H,10,12)/t5-/m0/s1.
What are the key properties of (2S)-2-amino-N-prop-2-enylbutanediamide?
(2S)-2-amino-N-prop-2-enylbutanediamide has a molecular weight of 171.20 g/mol, XLogP of -1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-prop-2-enylbutanediamide is sourced from PubChem (CID 18665391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).