(2S)-2-amino-5-[[5-oxo-4-[(2R,3R)-2,3,4-trihydroxybutyl]imidazol-2-ylidene]amino]pentanoic acid

C12H20N4O6 — CID 136703965

IUPAC(2S)-2-amino-5-[[5-oxo-4-[(2R,3R)-2,3,4-trihydroxybutyl]imidazol-2-ylidene]amino]pentanoic acid
SMILESN[C@@H](CCC/N=C1\N=C(C[C@@H](O)[C@H](O)CO)C(=O)N1)C(=O)O
InChIInChI=1S/C12H20N4O6/c13-6(11(21)22)2-1-3-14-12-15-7(10(20)16-12)4-8(18)9(19)5-17/h6,8-9,17-19H,1-5,13H2,(H,21,22)(H,14,16,20)/t6-,8+,9+/m0/s1
InChIKeyAZCGLRCREFXNCU-NBEYISGCSA-N
MW316.31 g/mol
LogP-2.79
Rot. Bonds9

About (2S)-2-amino-5-[[5-oxo-4-[(2R,3R)-2,3,4-trihydroxybutyl]imidazol-2-ylidene]amino]pentanoic acid

(2S)-2-amino-5-[[5-oxo-4-[(2R,3R)-2,3,4-trihydroxybutyl]imidazol-2-ylidene]amino]pentanoic acid (PubChem CID 136703965) has the molecular formula C12H20N4O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is (2S)-2-amino-5-[[5-oxo-4-[(2R,3R)-2,3,4-trihydroxybutyl]imidazol-2-ylidene]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[5-oxo-4-[(2R,3R)-2,3,4-trihydroxybutyl]imidazol-2-ylidene]amino]pentanoic acid
PubChem CID136703965
Molecular FormulaC12H20N4O6
Molecular Weight316.31 g/mol
Exact Mass316.14
IUPAC Name(2S)-2-amino-5-[[5-oxo-4-[(2R,3R)-2,3,4-trihydroxybutyl]imidazol-2-ylidene]amino]pentanoic acid
SMILESN[C@@H](CCC/N=C1\N=C(C[C@@H](O)[C@H](O)CO)C(=O)N1)C(=O)O
InChIInChI=1S/C12H20N4O6/c13-6(11(21)22)2-1-3-14-12-15-7(10(20)16-12)4-8(18)9(19)5-17/h6,8-9,17-19H,1-5,13H2,(H,21,22)(H,14,16,20)/t6-,8+,9+/m0/s1
InChIKeyAZCGLRCREFXNCU-NBEYISGCSA-N
XLogP-2.79
TPSA177.83 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.31
LogP ≤ 5-2.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-2-amino-5-[[5-oxo-4-[(2R,3R)-2,3,4-trihydroxybutyl]imidazol-2-ylidene]amino]pentanoic acid with MolForge

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Related Compounds

(2R)-2-amino-5-[(5,5-diethyl-4,6-dioxo-1,3-diazinan-2-ylidene)amino]pentanoic acid
CID 136736202
(2S)-2-amino-5-[[4-hydroxy-5-(2,3,4-trihydroxybutyl)-1H-imidazol-2-yl]amino]pentanoic acid
CID 91237557
(2S)-2-amino-5-[[(4R)-4-methyl-5-oxoimidazolidin-2-ylidene]amino]pentanoic acid
CID 136869134
(2S)-2-amino-6-[[2-[(4-amino-4-carboxybutyl)amino]-5-(2,3,4-trihydroxybutyl)-1H-imidazol-4-yl]amino]hexanoic acid
CID 91226113
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-(4-amino-5-hydroxypentyl)guanidine
CID 154790102
2-amino-5-(diaminomethylideneamino)pentanoic acid;2,3,4,5,6-pentahydroxyhexanoic acid
CID 78121986
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis((2S)-2-amino-3-hydroxypropanoic acid)
CID 158065697
2-amino-5-(diaminomethylideneamino)pentanoic acid;1-sulfanylethanol;hydrate
CID 175147210
CID 59325926
CID 59325926
(2S,7S)-2-amino-7,8-dihydroxyoctanoic acid
CID 177277676
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
2,6-diaminoheptanedioic acid
CID 865

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[5-oxo-4-[(2R,3R)-2,3,4-trihydroxybutyl]imidazol-2-ylidene]amino]pentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[5-oxo-4-[(2R,3R)-2,3,4-trihydroxybutyl]imidazol-2-ylidene]amino]pentanoic acid (CID 136703965) is (2S)-2-amino-5-[[5-oxo-4-[(2R,3R)-2,3,4-trihydroxybutyl]imidazol-2-ylidene]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[5-oxo-4-[(2R,3R)-2,3,4-trihydroxybutyl]imidazol-2-ylidene]amino]pentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[5-oxo-4-[(2R,3R)-2,3,4-trihydroxybutyl]imidazol-2-ylidene]amino]pentanoic acid is N[C@@H](CCC/N=C1\N=C(C[C@@H](O)[C@H](O)CO)C(=O)N1)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[[5-oxo-4-[(2R,3R)-2,3,4-trihydroxybutyl]imidazol-2-ylidene]amino]pentanoic acid?
The InChIKey is AZCGLRCREFXNCU-NBEYISGCSA-N. The full InChI is InChI=1S/C12H20N4O6/c13-6(11(21)22)2-1-3-14-12-15-7(10(20)16-12)4-8(18)9(19)5-17/h6,8-9,17-19H,1-5,13H2,(H,21,22)(H,14,16,20)/t6-,8+,9+/m0/s1.
What are the key properties of (2S)-2-amino-5-[[5-oxo-4-[(2R,3R)-2,3,4-trihydroxybutyl]imidazol-2-ylidene]amino]pentanoic acid?
(2S)-2-amino-5-[[5-oxo-4-[(2R,3R)-2,3,4-trihydroxybutyl]imidazol-2-ylidene]amino]pentanoic acid has a molecular weight of 316.31 g/mol, XLogP of -2.79, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[5-oxo-4-[(2R,3R)-2,3,4-trihydroxybutyl]imidazol-2-ylidene]amino]pentanoic acid is sourced from PubChem (CID 136703965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).