(2S)-2-amino-5-[[4-hydroxy-5-(2,3,4-trihydroxybutyl)-1H-imidazol-2-yl]amino]pentanoic acid

C12H22N4O6 — CID 91237557

IUPAC(2S)-2-amino-5-[[4-hydroxy-5-(2,3,4-trihydroxybutyl)-1H-imidazol-2-yl]amino]pentanoic acid
SMILESN[C@@H](CCCNc1nc(O)c(CC(O)C(O)CO)[nH]1)C(=O)O
InChIInChI=1S/C12H22N4O6/c13-6(11(21)22)2-1-3-14-12-15-7(10(20)16-12)4-8(18)9(19)5-17/h6,8-9,17-20H,1-5,13H2,(H,21,22)(H2,14,15,16)/t6-,8?,9?/m0/s1
InChIKeyKRORZKDAIKZAGC-GVWIPJJGSA-N
MW318.33 g/mol
LogP-2.02
Rot. Bonds10

About (2S)-2-amino-5-[[4-hydroxy-5-(2,3,4-trihydroxybutyl)-1H-imidazol-2-yl]amino]pentanoic acid

(2S)-2-amino-5-[[4-hydroxy-5-(2,3,4-trihydroxybutyl)-1H-imidazol-2-yl]amino]pentanoic acid (PubChem CID 91237557) has the molecular formula C12H22N4O6 and a molecular weight of 318.33 g/mol. Its IUPAC name is (2S)-2-amino-5-[[4-hydroxy-5-(2,3,4-trihydroxybutyl)-1H-imidazol-2-yl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[4-hydroxy-5-(2,3,4-trihydroxybutyl)-1H-imidazol-2-yl]amino]pentanoic acid
PubChem CID91237557
Molecular FormulaC12H22N4O6
Molecular Weight318.33 g/mol
Exact Mass318.15
IUPAC Name(2S)-2-amino-5-[[4-hydroxy-5-(2,3,4-trihydroxybutyl)-1H-imidazol-2-yl]amino]pentanoic acid
SMILESN[C@@H](CCCNc1nc(O)c(CC(O)C(O)CO)[nH]1)C(=O)O
InChIInChI=1S/C12H22N4O6/c13-6(11(21)22)2-1-3-14-12-15-7(10(20)16-12)4-8(18)9(19)5-17/h6,8-9,17-20H,1-5,13H2,(H,21,22)(H2,14,15,16)/t6-,8?,9?/m0/s1
InChIKeyKRORZKDAIKZAGC-GVWIPJJGSA-N
XLogP-2.02
TPSA184.95 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.33
LogP ≤ 5-2.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-5-[[4-hydroxy-5-(2,3,4-trihydroxybutyl)-1H-imidazol-2-yl]amino]pentanoic acid with MolForge

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Related Compounds

(2S)-2-amino-6-[[2-[(4-amino-4-carboxybutyl)amino]-5-(2,3,4-trihydroxybutyl)-1H-imidazol-4-yl]amino]hexanoic acid
CID 91226113
(2S)-2-amino-5-[[5-oxo-4-[(2R,3R)-2,3,4-trihydroxybutyl]imidazol-2-ylidene]amino]pentanoic acid
CID 136703965
(2S)-2-amino-5-[[amino(hydroxy)methyl]amino]pentanoic acid
CID 118054974
(2S)-2-amino-6-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoic acid
CID 167312289
(2R)-2-amino-6-hydroxyhexanoic acid
CID 5288041
(2S)-2-amino-5-(carbamoylamino)pentanoic acid;hydrochloride
CID 72941546
N-[(4S)-4-amino-4-carboxybutyl]carbamate
CID 153456088
bis((2S)-2-amino-5-(carbamoylamino)pentanoic acid);zinc
CID 166523784
(2S,7S)-2-amino-7,8-dihydroxyoctanoic acid
CID 177277676
2,6-diaminoheptanedioic acid
CID 865
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
2-amino-5-(1-carboxyethylamino)pentanoic acid
CID 22057595

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[4-hydroxy-5-(2,3,4-trihydroxybutyl)-1H-imidazol-2-yl]amino]pentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[4-hydroxy-5-(2,3,4-trihydroxybutyl)-1H-imidazol-2-yl]amino]pentanoic acid (CID 91237557) is (2S)-2-amino-5-[[4-hydroxy-5-(2,3,4-trihydroxybutyl)-1H-imidazol-2-yl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[4-hydroxy-5-(2,3,4-trihydroxybutyl)-1H-imidazol-2-yl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[4-hydroxy-5-(2,3,4-trihydroxybutyl)-1H-imidazol-2-yl]amino]pentanoic acid is N[C@@H](CCCNc1nc(O)c(CC(O)C(O)CO)[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[[4-hydroxy-5-(2,3,4-trihydroxybutyl)-1H-imidazol-2-yl]amino]pentanoic acid?
The InChIKey is KRORZKDAIKZAGC-GVWIPJJGSA-N. The full InChI is InChI=1S/C12H22N4O6/c13-6(11(21)22)2-1-3-14-12-15-7(10(20)16-12)4-8(18)9(19)5-17/h6,8-9,17-20H,1-5,13H2,(H,21,22)(H2,14,15,16)/t6-,8?,9?/m0/s1.
What are the key properties of (2S)-2-amino-5-[[4-hydroxy-5-(2,3,4-trihydroxybutyl)-1H-imidazol-2-yl]amino]pentanoic acid?
(2S)-2-amino-5-[[4-hydroxy-5-(2,3,4-trihydroxybutyl)-1H-imidazol-2-yl]amino]pentanoic acid has a molecular weight of 318.33 g/mol, XLogP of -2.02, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[4-hydroxy-5-(2,3,4-trihydroxybutyl)-1H-imidazol-2-yl]amino]pentanoic acid is sourced from PubChem (CID 91237557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).