(2S)-N,3-dimethyl-2-(prop-2-enoylamino)butanamide

C9H16N2O2 — CID 90734779

IUPAC(2S)-N,3-dimethyl-2-(prop-2-enoylamino)butanamide
SMILESC=CC(=O)N[C@H](C(=O)NC)C(C)C
InChIInChI=1S/C9H16N2O2/c1-5-7(12)11-8(6(2)3)9(13)10-4/h5-6,8H,1H2,2-4H3,(H,10,13)(H,11,12)/t8-/m0/s1
InChIKeyCYSLVAFDGPVRCV-QMMMGPOBSA-N
MW184.24 g/mol
LogP0.06
Rot. Bonds4

About (2S)-N,3-dimethyl-2-(prop-2-enoylamino)butanamide

(2S)-N,3-dimethyl-2-(prop-2-enoylamino)butanamide (PubChem CID 90734779) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is (2S)-N,3-dimethyl-2-(prop-2-enoylamino)butanamide.

Molecular Properties

Compound Name(2S)-N,3-dimethyl-2-(prop-2-enoylamino)butanamide
PubChem CID90734779
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name(2S)-N,3-dimethyl-2-(prop-2-enoylamino)butanamide
SMILESC=CC(=O)N[C@H](C(=O)NC)C(C)C
InChIInChI=1S/C9H16N2O2/c1-5-7(12)11-8(6(2)3)9(13)10-4/h5-6,8H,1H2,2-4H3,(H,10,13)(H,11,12)/t8-/m0/s1
InChIKeyCYSLVAFDGPVRCV-QMMMGPOBSA-N
XLogP0.06
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-N,3-dimethyl-2-(prop-2-enoylamino)butanamide?
The IUPAC name of (2S)-N,3-dimethyl-2-(prop-2-enoylamino)butanamide (CID 90734779) is (2S)-N,3-dimethyl-2-(prop-2-enoylamino)butanamide.
What is the SMILES notation for (2S)-N,3-dimethyl-2-(prop-2-enoylamino)butanamide?
The canonical SMILES for (2S)-N,3-dimethyl-2-(prop-2-enoylamino)butanamide is C=CC(=O)N[C@H](C(=O)NC)C(C)C.
What is the InChIKey of (2S)-N,3-dimethyl-2-(prop-2-enoylamino)butanamide?
The InChIKey is CYSLVAFDGPVRCV-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-5-7(12)11-8(6(2)3)9(13)10-4/h5-6,8H,1H2,2-4H3,(H,10,13)(H,11,12)/t8-/m0/s1.
What are the key properties of (2S)-N,3-dimethyl-2-(prop-2-enoylamino)butanamide?
(2S)-N,3-dimethyl-2-(prop-2-enoylamino)butanamide has a molecular weight of 184.24 g/mol, XLogP of 0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,3-dimethyl-2-(prop-2-enoylamino)butanamide is sourced from PubChem (CID 90734779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).