(3S)-5-(3-imidazol-1-ylpropanoylamino)-3-methylpentanamide

C12H20N4O2 — CID 173104435

IUPAC(3S)-5-(3-imidazol-1-ylpropanoylamino)-3-methylpentanamide
SMILESC[C@@H](CCNC(=O)CCn1ccnc1)CC(N)=O
InChIInChI=1S/C12H20N4O2/c1-10(8-11(13)17)2-4-15-12(18)3-6-16-7-5-14-9-16/h5,7,9-10H,2-4,6,8H2,1H3,(H2,13,17)(H,15,18)/t10-/m0/s1
InChIKeyBMBNQKFXKSRGKK-JTQLQIEISA-N
MW252.32 g/mol
LogP0.29
Rot. Bonds8

About (3S)-5-(3-imidazol-1-ylpropanoylamino)-3-methylpentanamide

(3S)-5-(3-imidazol-1-ylpropanoylamino)-3-methylpentanamide (PubChem CID 173104435) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is (3S)-5-(3-imidazol-1-ylpropanoylamino)-3-methylpentanamide.

Molecular Properties

Compound Name(3S)-5-(3-imidazol-1-ylpropanoylamino)-3-methylpentanamide
PubChem CID173104435
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name(3S)-5-(3-imidazol-1-ylpropanoylamino)-3-methylpentanamide
SMILESC[C@@H](CCNC(=O)CCn1ccnc1)CC(N)=O
InChIInChI=1S/C12H20N4O2/c1-10(8-11(13)17)2-4-15-12(18)3-6-16-7-5-14-9-16/h5,7,9-10H,2-4,6,8H2,1H3,(H2,13,17)(H,15,18)/t10-/m0/s1
InChIKeyBMBNQKFXKSRGKK-JTQLQIEISA-N
XLogP0.29
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-hydroxypentyl)-3-imidazol-1-ylpropanamide
CID 107299783
N-(2-aminopropyl)-3-imidazol-1-ylpropanamide
CID 63733352
N-(4-hydroxybutan-2-yl)-3-imidazol-1-ylpropanamide
CID 115283469
3-imidazol-1-ylpropanamide;hydrate
CID 70092717
N-(5-imidazol-1-ylpentyl)-3-methylbutanamide
CID 110442138
4-amino-N-(2-imidazol-1-ylethyl)-4-phenylbutanamide
CID 63323955
(4S)-4-amino-7-imidazol-1-yl-5-oxoheptanamide
CID 175501556
3-amino-N-(2-imidazol-1-ylethyl)-3-sulfanylidenepropanamide
CID 61460885
2-imidazol-1-ylethylurea
CID 61061185
3-(3-imidazol-1-ylpropanoylamino)-2,2-dimethylpropanoic acid
CID 115427121
(2R)-N-(2-imidazol-1-ylethyl)-2-(octanoylamino)butanediamide
CID 162387908
N-(4-hydroxy-2-methylpentyl)-4-imidazol-1-ylbutanamide
CID 111447010

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(3-imidazol-1-ylpropanoylamino)-3-methylpentanamide?
The IUPAC name of (3S)-5-(3-imidazol-1-ylpropanoylamino)-3-methylpentanamide (CID 173104435) is (3S)-5-(3-imidazol-1-ylpropanoylamino)-3-methylpentanamide.
What is the SMILES notation for (3S)-5-(3-imidazol-1-ylpropanoylamino)-3-methylpentanamide?
The canonical SMILES for (3S)-5-(3-imidazol-1-ylpropanoylamino)-3-methylpentanamide is C[C@@H](CCNC(=O)CCn1ccnc1)CC(N)=O.
What is the InChIKey of (3S)-5-(3-imidazol-1-ylpropanoylamino)-3-methylpentanamide?
The InChIKey is BMBNQKFXKSRGKK-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20N4O2/c1-10(8-11(13)17)2-4-15-12(18)3-6-16-7-5-14-9-16/h5,7,9-10H,2-4,6,8H2,1H3,(H2,13,17)(H,15,18)/t10-/m0/s1.
What are the key properties of (3S)-5-(3-imidazol-1-ylpropanoylamino)-3-methylpentanamide?
(3S)-5-(3-imidazol-1-ylpropanoylamino)-3-methylpentanamide has a molecular weight of 252.32 g/mol, XLogP of 0.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(3-imidazol-1-ylpropanoylamino)-3-methylpentanamide is sourced from PubChem (CID 173104435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).