(2S)-2-amino-N-(4-aminobutyl)-3-methylbutanamide

C9H21N3O — CID 61275898

IUPAC(2S)-2-amino-N-(4-aminobutyl)-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCCCCN
InChIInChI=1S/C9H21N3O/c1-7(2)8(11)9(13)12-6-4-3-5-10/h7-8H,3-6,10-11H2,1-2H3,(H,12,13)/t8-/m0/s1
InChIKeyHDORORFDDFKEHV-QMMMGPOBSA-N
MW187.29 g/mol
LogP-0.18
Rot. Bonds6

About (2S)-2-amino-N-(4-aminobutyl)-3-methylbutanamide

(2S)-2-amino-N-(4-aminobutyl)-3-methylbutanamide (PubChem CID 61275898) has the molecular formula C9H21N3O and a molecular weight of 187.29 g/mol. Its IUPAC name is (2S)-2-amino-N-(4-aminobutyl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(4-aminobutyl)-3-methylbutanamide
PubChem CID61275898
Molecular FormulaC9H21N3O
Molecular Weight187.29 g/mol
Exact Mass187.17
IUPAC Name(2S)-2-amino-N-(4-aminobutyl)-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCCCCN
InChIInChI=1S/C9H21N3O/c1-7(2)8(11)9(13)12-6-4-3-5-10/h7-8H,3-6,10-11H2,1-2H3,(H,12,13)/t8-/m0/s1
InChIKeyHDORORFDDFKEHV-QMMMGPOBSA-N
XLogP-0.18
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(4-aminobutyl)-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-(4-aminobutyl)-3-methylbutanamide (CID 61275898) is (2S)-2-amino-N-(4-aminobutyl)-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(4-aminobutyl)-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(4-aminobutyl)-3-methylbutanamide is CC(C)[C@H](N)C(=O)NCCCCN.
What is the InChIKey of (2S)-2-amino-N-(4-aminobutyl)-3-methylbutanamide?
The InChIKey is HDORORFDDFKEHV-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H21N3O/c1-7(2)8(11)9(13)12-6-4-3-5-10/h7-8H,3-6,10-11H2,1-2H3,(H,12,13)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-N-(4-aminobutyl)-3-methylbutanamide?
(2S)-2-amino-N-(4-aminobutyl)-3-methylbutanamide has a molecular weight of 187.29 g/mol, XLogP of -0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(4-aminobutyl)-3-methylbutanamide is sourced from PubChem (CID 61275898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).