(2S)-2-amino-3-[1-(hexanoylcarbamoyl)imidazol-4-yl]propanoic acid

C13H20N4O4 — CID 67901520

IUPAC(2S)-2-amino-3-[1-(hexanoylcarbamoyl)imidazol-4-yl]propanoic acid
SMILESCCCCCC(=O)NC(=O)n1cnc(C[C@H](N)C(=O)O)c1
InChIInChI=1S/C13H20N4O4/c1-2-3-4-5-11(18)16-13(21)17-7-9(15-8-17)6-10(14)12(19)20/h7-8,10H,2-6,14H2,1H3,(H,19,20)(H,16,18,21)/t10-/m0/s1
InChIKeyUCAKQODYFMKFNU-JTQLQIEISA-N
MW296.33 g/mol
LogP0.50
Rot. Bonds7

About (2S)-2-amino-3-[1-(hexanoylcarbamoyl)imidazol-4-yl]propanoic acid

(2S)-2-amino-3-[1-(hexanoylcarbamoyl)imidazol-4-yl]propanoic acid (PubChem CID 67901520) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is (2S)-2-amino-3-[1-(hexanoylcarbamoyl)imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[1-(hexanoylcarbamoyl)imidazol-4-yl]propanoic acid
PubChem CID67901520
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name(2S)-2-amino-3-[1-(hexanoylcarbamoyl)imidazol-4-yl]propanoic acid
SMILESCCCCCC(=O)NC(=O)n1cnc(C[C@H](N)C(=O)O)c1
InChIInChI=1S/C13H20N4O4/c1-2-3-4-5-11(18)16-13(21)17-7-9(15-8-17)6-10(14)12(19)20/h7-8,10H,2-6,14H2,1H3,(H,19,20)(H,16,18,21)/t10-/m0/s1
InChIKeyUCAKQODYFMKFNU-JTQLQIEISA-N
XLogP0.50
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-(1-ethylimidazol-4-yl)propanoic acid
CID 92852983
(2R)-2-amino-3-(1-methylimidazol-4-yl)propanoic acid
CID 6993114
(2S)-2-amino-3-[1-[(1-ethylsulfanyl-4-methylpentan-2-yl)carbamoyl]imidazol-4-yl]propanoic acid
CID 57024969
(2S)-2-amino-3-[1-[(2S)-2,6-diaminohexanoyl]imidazol-4-yl]propanoic acid
CID 57301212
(2S)-2-amino-5-(decanoylamino)-5-oxopentanoic acid
CID 126740893
(2S)-2-amino-3-(1-ethenylimidazol-4-yl)propanoic acid
CID 57166193
(2S)-2-amino-3-[1-(trideuteriomethyl)imidazol-4-yl]propanoic acid
CID 71309270
2-amino-3-(1-pentyltriazol-4-yl)propanoic acid
CID 91449127
2-amino-3-(1-decyltriazol-4-yl)propanoic acid
CID 116735123
N-[4-(2-aminoethyl)imidazol-1-yl]hexanamide
CID 67935086
N'-[2-amino-3-(1-tritylimidazol-4-yl)propanoyl]-6-(non-1-en-2-ylamino)hexanehydrazide
CID 175550101
2-amino-3-[1-(3-methylbutyl)imidazol-4-yl]propanoic acid
CID 22352289

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[1-(hexanoylcarbamoyl)imidazol-4-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[1-(hexanoylcarbamoyl)imidazol-4-yl]propanoic acid (CID 67901520) is (2S)-2-amino-3-[1-(hexanoylcarbamoyl)imidazol-4-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[1-(hexanoylcarbamoyl)imidazol-4-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[1-(hexanoylcarbamoyl)imidazol-4-yl]propanoic acid is CCCCCC(=O)NC(=O)n1cnc(C[C@H](N)C(=O)O)c1.
What is the InChIKey of (2S)-2-amino-3-[1-(hexanoylcarbamoyl)imidazol-4-yl]propanoic acid?
The InChIKey is UCAKQODYFMKFNU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N4O4/c1-2-3-4-5-11(18)16-13(21)17-7-9(15-8-17)6-10(14)12(19)20/h7-8,10H,2-6,14H2,1H3,(H,19,20)(H,16,18,21)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-[1-(hexanoylcarbamoyl)imidazol-4-yl]propanoic acid?
(2S)-2-amino-3-[1-(hexanoylcarbamoyl)imidazol-4-yl]propanoic acid has a molecular weight of 296.33 g/mol, XLogP of 0.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[1-(hexanoylcarbamoyl)imidazol-4-yl]propanoic acid is sourced from PubChem (CID 67901520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).