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

C7H11N3O3 — CID 86614804

IUPAC(2S)-2-amino-N-prop-2-enoylbutanediamide
SMILESC=CC(=O)NC(=O)[C@@H](N)CC(N)=O
InChIInChI=1S/C7H11N3O3/c1-2-6(12)10-7(13)4(8)3-5(9)11/h2,4H,1,3,8H2,(H2,9,11)(H,10,12,13)/t4-/m0/s1
InChIKeyWIEFOJWXOGVOKJ-BYPYZUCNSA-N
MW185.18 g/mol
LogP-1.98
Rot. Bonds4

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

(2S)-2-amino-N-prop-2-enoylbutanediamide (PubChem CID 86614804) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is (2S)-2-amino-N-prop-2-enoylbutanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N-prop-2-enoylbutanediamide
PubChem CID86614804
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Name(2S)-2-amino-N-prop-2-enoylbutanediamide
SMILESC=CC(=O)NC(=O)[C@@H](N)CC(N)=O
InChIInChI=1S/C7H11N3O3/c1-2-6(12)10-7(13)4(8)3-5(9)11/h2,4H,1,3,8H2,(H2,9,11)(H,10,12,13)/t4-/m0/s1
InChIKeyWIEFOJWXOGVOKJ-BYPYZUCNSA-N
XLogP-1.98
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-1.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-prop-2-enoylbutanediamide?
The IUPAC name of (2S)-2-amino-N-prop-2-enoylbutanediamide (CID 86614804) is (2S)-2-amino-N-prop-2-enoylbutanediamide.
What is the SMILES notation for (2S)-2-amino-N-prop-2-enoylbutanediamide?
The canonical SMILES for (2S)-2-amino-N-prop-2-enoylbutanediamide is C=CC(=O)NC(=O)[C@@H](N)CC(N)=O.
What is the InChIKey of (2S)-2-amino-N-prop-2-enoylbutanediamide?
The InChIKey is WIEFOJWXOGVOKJ-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H11N3O3/c1-2-6(12)10-7(13)4(8)3-5(9)11/h2,4H,1,3,8H2,(H2,9,11)(H,10,12,13)/t4-/m0/s1.
What are the key properties of (2S)-2-amino-N-prop-2-enoylbutanediamide?
(2S)-2-amino-N-prop-2-enoylbutanediamide has a molecular weight of 185.18 g/mol, XLogP of -1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-prop-2-enoylbutanediamide is sourced from PubChem (CID 86614804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).