(3S)-3-amino-2-oxo-N-propan-2-ylbutanamide

C7H14N2O2 — CID 142494367

IUPAC(3S)-3-amino-2-oxo-N-propan-2-ylbutanamide
SMILESCC(C)NC(=O)C(=O)[C@H](C)N
InChIInChI=1S/C7H14N2O2/c1-4(2)9-7(11)6(10)5(3)8/h4-5H,8H2,1-3H3,(H,9,11)/t5-/m0/s1
InChIKeyAFSHPNDEYKYNMC-YFKPBYRVSA-N
MW158.20 g/mol
LogP-0.57
Rot. Bonds3

About (3S)-3-amino-2-oxo-N-propan-2-ylbutanamide

(3S)-3-amino-2-oxo-N-propan-2-ylbutanamide (PubChem CID 142494367) has the molecular formula C7H14N2O2 and a molecular weight of 158.20 g/mol. Its IUPAC name is (3S)-3-amino-2-oxo-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(3S)-3-amino-2-oxo-N-propan-2-ylbutanamide
PubChem CID142494367
Molecular FormulaC7H14N2O2
Molecular Weight158.20 g/mol
Exact Mass158.11
IUPAC Name(3S)-3-amino-2-oxo-N-propan-2-ylbutanamide
SMILESCC(C)NC(=O)C(=O)[C@H](C)N
InChIInChI=1S/C7H14N2O2/c1-4(2)9-7(11)6(10)5(3)8/h4-5H,8H2,1-3H3,(H,9,11)/t5-/m0/s1
InChIKeyAFSHPNDEYKYNMC-YFKPBYRVSA-N
XLogP-0.57
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2-oxo-N-propan-2-ylbutanamide?
The IUPAC name of (3S)-3-amino-2-oxo-N-propan-2-ylbutanamide (CID 142494367) is (3S)-3-amino-2-oxo-N-propan-2-ylbutanamide.
What is the SMILES notation for (3S)-3-amino-2-oxo-N-propan-2-ylbutanamide?
The canonical SMILES for (3S)-3-amino-2-oxo-N-propan-2-ylbutanamide is CC(C)NC(=O)C(=O)[C@H](C)N.
What is the InChIKey of (3S)-3-amino-2-oxo-N-propan-2-ylbutanamide?
The InChIKey is AFSHPNDEYKYNMC-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H14N2O2/c1-4(2)9-7(11)6(10)5(3)8/h4-5H,8H2,1-3H3,(H,9,11)/t5-/m0/s1.
What are the key properties of (3S)-3-amino-2-oxo-N-propan-2-ylbutanamide?
(3S)-3-amino-2-oxo-N-propan-2-ylbutanamide has a molecular weight of 158.20 g/mol, XLogP of -0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2-oxo-N-propan-2-ylbutanamide is sourced from PubChem (CID 142494367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).