(2S)-4-hydroxy-2-(3-imidazol-1-ylhexanoylamino)butanoic acid

C13H21N3O4 — CID 107821784

IUPAC(2S)-4-hydroxy-2-(3-imidazol-1-ylhexanoylamino)butanoic acid
SMILESCCCC(CC(=O)N[C@@H](CCO)C(=O)O)n1ccnc1
InChIInChI=1S/C13H21N3O4/c1-2-3-10(16-6-5-14-9-16)8-12(18)15-11(4-7-17)13(19)20/h5-6,9-11,17H,2-4,7-8H2,1H3,(H,15,18)(H,19,20)/t10?,11-/m0/s1
InChIKeyAAABUNSDURTUBO-DTIOYNMSSA-N
MW283.33 g/mol
LogP0.57
Rot. Bonds9

About (2S)-4-hydroxy-2-(3-imidazol-1-ylhexanoylamino)butanoic acid

(2S)-4-hydroxy-2-(3-imidazol-1-ylhexanoylamino)butanoic acid (PubChem CID 107821784) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-(3-imidazol-1-ylhexanoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-(3-imidazol-1-ylhexanoylamino)butanoic acid
PubChem CID107821784
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name(2S)-4-hydroxy-2-(3-imidazol-1-ylhexanoylamino)butanoic acid
SMILESCCCC(CC(=O)N[C@@H](CCO)C(=O)O)n1ccnc1
InChIInChI=1S/C13H21N3O4/c1-2-3-10(16-6-5-14-9-16)8-12(18)15-11(4-7-17)13(19)20/h5-6,9-11,17H,2-4,7-8H2,1H3,(H,15,18)(H,19,20)/t10?,11-/m0/s1
InChIKeyAAABUNSDURTUBO-DTIOYNMSSA-N
XLogP0.57
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(3-imidazol-1-ylhexanoylamino)pentanoic acid
CID 107562893
(2S)-2-(3-imidazol-1-ylhexanoylamino)hexanoic acid
CID 107144043
N-(1-hydroxy-4-methylpentan-3-yl)-3-imidazol-1-ylhexanamide
CID 106352921
2-(3-imidazol-1-ylhexanoylamino)acetic acid
CID 43354558
N-(1-hydroxy-3-methylpentan-3-yl)-3-imidazol-1-ylhexanamide
CID 106166604
(2S)-2-(3-imidazol-1-ylpropanoylamino)pentanoic acid
CID 107564539
3-imidazol-1-yl-N-(2-methylpropoxy)hexanamide
CID 115410108
2-(3-imidazol-1-ylhexanoylamino)thiophene-3-carboxylic acid
CID 43357509
3-imidazol-1-yl-N-propyloctanamide
CID 67900552
4-(3-imidazol-1-ylhexanoylamino)oxolane-3-carboxylic acid
CID 66223101
ethyl 4-(3-imidazol-1-ylhexanoylamino)butanoate
CID 60706879
N-[(2-hydroxycyclohexyl)methyl]-3-imidazol-1-ylhexanamide
CID 64929103

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-(3-imidazol-1-ylhexanoylamino)butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-(3-imidazol-1-ylhexanoylamino)butanoic acid (CID 107821784) is (2S)-4-hydroxy-2-(3-imidazol-1-ylhexanoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-(3-imidazol-1-ylhexanoylamino)butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-(3-imidazol-1-ylhexanoylamino)butanoic acid is CCCC(CC(=O)N[C@@H](CCO)C(=O)O)n1ccnc1.
What is the InChIKey of (2S)-4-hydroxy-2-(3-imidazol-1-ylhexanoylamino)butanoic acid?
The InChIKey is AAABUNSDURTUBO-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-2-3-10(16-6-5-14-9-16)8-12(18)15-11(4-7-17)13(19)20/h5-6,9-11,17H,2-4,7-8H2,1H3,(H,15,18)(H,19,20)/t10?,11-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-(3-imidazol-1-ylhexanoylamino)butanoic acid?
(2S)-4-hydroxy-2-(3-imidazol-1-ylhexanoylamino)butanoic acid has a molecular weight of 283.33 g/mol, XLogP of 0.57, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-(3-imidazol-1-ylhexanoylamino)butanoic acid is sourced from PubChem (CID 107821784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).