(2S)-2-amino-1-(1H-imidazol-5-yl)-4-propylheptan-3-one

C13H23N3O — CID 135230876

IUPAC(2S)-2-amino-1-(1H-imidazol-5-yl)-4-propylheptan-3-one
SMILESCCCC(CCC)C(=O)[C@@H](N)Cc1cnc[nH]1
InChIInChI=1S/C13H23N3O/c1-3-5-10(6-4-2)13(17)12(14)7-11-8-15-9-16-11/h8-10,12H,3-7,14H2,1-2H3,(H,15,16)/t12-/m0/s1
InChIKeyUWLXGCGSEXQZHT-LBPRGKRZSA-N
MW237.35 g/mol
LogP2.07
Rot. Bonds8

About (2S)-2-amino-1-(1H-imidazol-5-yl)-4-propylheptan-3-one

(2S)-2-amino-1-(1H-imidazol-5-yl)-4-propylheptan-3-one (PubChem CID 135230876) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is (2S)-2-amino-1-(1H-imidazol-5-yl)-4-propylheptan-3-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(1H-imidazol-5-yl)-4-propylheptan-3-one
PubChem CID135230876
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name(2S)-2-amino-1-(1H-imidazol-5-yl)-4-propylheptan-3-one
SMILESCCCC(CCC)C(=O)[C@@H](N)Cc1cnc[nH]1
InChIInChI=1S/C13H23N3O/c1-3-5-10(6-4-2)13(17)12(14)7-11-8-15-9-16-11/h8-10,12H,3-7,14H2,1-2H3,(H,15,16)/t12-/m0/s1
InChIKeyUWLXGCGSEXQZHT-LBPRGKRZSA-N
XLogP2.07
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride
CID 25021753
2-amino-1-(1H-imidazol-5-yl)pentan-3-one;ethane
CID 168886358
3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
CID 45260587
3-amino-4-(1H-imidazol-5-yl)butan-2-one;ethane
CID 177242295
1-(1H-imidazol-5-yl)pentan-2-amine
CID 84752942
(2R)-2-amino-3-(1H-imidazol-5-yl)propanamide
CID 22877832
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(tetramethyl-λ5-phosphanyl)propan-1-one
CID 173268620
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;mercury
CID 174719517
2-amino-3-(1H-imidazol-5-yl)propanoic acid;molybdenum
CID 174573236
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;gallane
CID 173470688
[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57179687

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(1H-imidazol-5-yl)-4-propylheptan-3-one?
The IUPAC name of (2S)-2-amino-1-(1H-imidazol-5-yl)-4-propylheptan-3-one (CID 135230876) is (2S)-2-amino-1-(1H-imidazol-5-yl)-4-propylheptan-3-one.
What is the SMILES notation for (2S)-2-amino-1-(1H-imidazol-5-yl)-4-propylheptan-3-one?
The canonical SMILES for (2S)-2-amino-1-(1H-imidazol-5-yl)-4-propylheptan-3-one is CCCC(CCC)C(=O)[C@@H](N)Cc1cnc[nH]1.
What is the InChIKey of (2S)-2-amino-1-(1H-imidazol-5-yl)-4-propylheptan-3-one?
The InChIKey is UWLXGCGSEXQZHT-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H23N3O/c1-3-5-10(6-4-2)13(17)12(14)7-11-8-15-9-16-11/h8-10,12H,3-7,14H2,1-2H3,(H,15,16)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-1-(1H-imidazol-5-yl)-4-propylheptan-3-one?
(2S)-2-amino-1-(1H-imidazol-5-yl)-4-propylheptan-3-one has a molecular weight of 237.35 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(1H-imidazol-5-yl)-4-propylheptan-3-one is sourced from PubChem (CID 135230876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).