(2S)-2-[butyl(propanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

C13H21N3O3 — CID 67921336

IUPAC(2S)-2-[butyl(propanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCCCN(C(=O)CC)[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-3-5-6-16(12(17)4-2)11(13(18)19)7-10-8-14-9-15-10/h8-9,11H,3-7H2,1-2H3,(H,14,15)(H,18,19)/t11-/m0/s1
InChIKeyGDYQPJOVXMHCFR-NSHDSACASA-N
MW267.33 g/mol
LogP1.44
Rot. Bonds8

About (2S)-2-[butyl(propanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[butyl(propanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 67921336) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is (2S)-2-[butyl(propanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[butyl(propanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID67921336
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name(2S)-2-[butyl(propanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCCCN(C(=O)CC)[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-3-5-6-16(12(17)4-2)11(13(18)19)7-10-8-14-9-15-10/h8-9,11H,3-7H2,1-2H3,(H,14,15)(H,18,19)/t11-/m0/s1
InChIKeyGDYQPJOVXMHCFR-NSHDSACASA-N
XLogP1.44
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[docosyl(pentyl)amino]-3-hydroxypropanoic acid;ethyl 2-[acetyl(pentyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 174849570
2-[fluoro(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 88514464
(2S)-2-[acetyl(amino)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 173270920
(2S)-3-(1H-imidazol-5-yl)-2-[methyl(phosphonomethyl)amino]propanoic acid
CID 25153776
(2S)-3-(1H-imidazol-5-yl)-2-[methyl(2-oxopropanoyl)amino]propanoic acid
CID 66780464
(2S)-2-[[2-(dioctylamino)-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 90347165
(2S)-3-(1H-imidazol-5-yl)-2-[[methyl(pentyl)carbamoyl]amino]propanoic acid
CID 61198534
2-[cyclopentyl(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 174591742
butyl (2S)-2-[di(dodecanoyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 139763973
(2S)-2-acetamido-N,N-dibutyl-3-(1H-imidazol-5-yl)propanamide
CID 154864877
(2S)-2-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]octanoic acid
CID 59101024
3-(1H-imidazol-5-yl)-2-[methyl-[(E)-1,1,1-trifluorononadec-12-en-2-yl]amino]propanoic acid
CID 177345554

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[butyl(propanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[butyl(propanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 67921336) is (2S)-2-[butyl(propanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[butyl(propanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[butyl(propanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is CCCCN(C(=O)CC)[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[butyl(propanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is GDYQPJOVXMHCFR-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N3O3/c1-3-5-6-16(12(17)4-2)11(13(18)19)7-10-8-14-9-15-10/h8-9,11H,3-7H2,1-2H3,(H,14,15)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[butyl(propanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[butyl(propanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[butyl(propanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 67921336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).