(2S)-2-amino-N-butyl-3-methylbutanamide

C9H20N2O — CID 11126743

IUPAC(2S)-2-amino-N-butyl-3-methylbutanamide
SMILESCCCCNC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C9H20N2O/c1-4-5-6-11-9(12)8(10)7(2)3/h7-8H,4-6,10H2,1-3H3,(H,11,12)/t8-/m0/s1
InChIKeyYILIABNPUAXNQY-QMMMGPOBSA-N
MW172.27 g/mol
LogP0.89
Rot. Bonds5

About (2S)-2-amino-N-butyl-3-methylbutanamide

(2S)-2-amino-N-butyl-3-methylbutanamide (PubChem CID 11126743) has the molecular formula C9H20N2O and a molecular weight of 172.27 g/mol. Its IUPAC name is (2S)-2-amino-N-butyl-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-butyl-3-methylbutanamide
PubChem CID11126743
Molecular FormulaC9H20N2O
Molecular Weight172.27 g/mol
Exact Mass172.16
IUPAC Name(2S)-2-amino-N-butyl-3-methylbutanamide
SMILESCCCCNC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C9H20N2O/c1-4-5-6-11-9(12)8(10)7(2)3/h7-8H,4-6,10H2,1-3H3,(H,11,12)/t8-/m0/s1
InChIKeyYILIABNPUAXNQY-QMMMGPOBSA-N
XLogP0.89
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-butyl-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-butyl-3-methylbutanamide (CID 11126743) is (2S)-2-amino-N-butyl-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-butyl-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-butyl-3-methylbutanamide is CCCCNC(=O)[C@@H](N)C(C)C.
What is the InChIKey of (2S)-2-amino-N-butyl-3-methylbutanamide?
The InChIKey is YILIABNPUAXNQY-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H20N2O/c1-4-5-6-11-9(12)8(10)7(2)3/h7-8H,4-6,10H2,1-3H3,(H,11,12)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-N-butyl-3-methylbutanamide?
(2S)-2-amino-N-butyl-3-methylbutanamide has a molecular weight of 172.27 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-butyl-3-methylbutanamide is sourced from PubChem (CID 11126743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).