N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide

C12H20N4O2 — CID 70890007

IUPACN-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide
SMILESCC(C)CCC(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O
InChIInChI=1S/C12H20N4O2/c1-8(2)3-4-11(17)16-10(12(13)18)5-9-6-14-7-15-9/h6-8,10H,3-5H2,1-2H3,(H2,13,18)(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyBDQPZDCGEDYXHP-JTQLQIEISA-N
MW252.32 g/mol
LogP0.36
Rot. Bonds7

About N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide

N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide (PubChem CID 70890007) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide
PubChem CID70890007
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC NameN-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide
SMILESCC(C)CCC(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O
InChIInChI=1S/C12H20N4O2/c1-8(2)3-4-11(17)16-10(12(13)18)5-9-6-14-7-15-9/h6-8,10H,3-5H2,1-2H3,(H2,13,18)(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyBDQPZDCGEDYXHP-JTQLQIEISA-N
XLogP0.36
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanamide
CID 92523863
2-(5-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 107864229
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]propanamide
CID 58213399
5-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 129303297
5-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 123914113
(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]-4-methylpentanamide
CID 46882421
(2S)-2-hydrazinyl-3-(1H-imidazol-5-yl)propanamide
CID 18651854
(2R)-2-[(6-amino-4-ethylhexanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894486
(2S)-2-[[2-(carbamoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 7282732
(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 14308140
tert-butyl N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 18645442
S-[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]sulfanyl (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate
CID 87745263

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide?
The IUPAC name of N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide (CID 70890007) is N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide?
The canonical SMILES for N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide is CC(C)CCC(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide?
The InChIKey is BDQPZDCGEDYXHP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20N4O2/c1-8(2)3-4-11(17)16-10(12(13)18)5-9-6-14-7-15-9/h6-8,10H,3-5H2,1-2H3,(H2,13,18)(H,14,15)(H,16,17)/t10-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide?
N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide has a molecular weight of 252.32 g/mol, XLogP of 0.36, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 70890007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).