(2S)-2-amino-6-[[2-[(4-amino-4-carboxybutyl)amino]-5-(2,3,4-trihydroxybutyl)-1H-imidazol-4-yl]amino]hexanoic acid

C18H34N6O7 — CID 91226113

IUPAC(2S)-2-amino-6-[[2-[(4-amino-4-carboxybutyl)amino]-5-(2,3,4-trihydroxybutyl)-1H-imidazol-4-yl]amino]hexanoic acid
SMILESNC(CCCNc1nc(NCCCC[C@H](N)C(=O)O)c(CC(O)C(O)CO)[nH]1)C(=O)O
InChIInChI=1S/C18H34N6O7/c19-10(16(28)29)4-1-2-6-21-15-12(8-13(26)14(27)9-25)23-18(24-15)22-7-3-5-11(20)17(30)31/h10-11,13-14,21,25-27H,1-9,19-20H2,(H,28,29)(H,30,31)(H2,22,23,24)/t10-,11?,13?,14?/m0/s1
InChIKeyAZSWCKWYXJOJIK-LHDGGZGMSA-N
MW446.51 g/mol
LogP-1.74
Rot. Bonds17

About (2S)-2-amino-6-[[2-[(4-amino-4-carboxybutyl)amino]-5-(2,3,4-trihydroxybutyl)-1H-imidazol-4-yl]amino]hexanoic acid

(2S)-2-amino-6-[[2-[(4-amino-4-carboxybutyl)amino]-5-(2,3,4-trihydroxybutyl)-1H-imidazol-4-yl]amino]hexanoic acid (PubChem CID 91226113) has the molecular formula C18H34N6O7 and a molecular weight of 446.51 g/mol. Its IUPAC name is (2S)-2-amino-6-[[2-[(4-amino-4-carboxybutyl)amino]-5-(2,3,4-trihydroxybutyl)-1H-imidazol-4-yl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[[2-[(4-amino-4-carboxybutyl)amino]-5-(2,3,4-trihydroxybutyl)-1H-imidazol-4-yl]amino]hexanoic acid
PubChem CID91226113
Molecular FormulaC18H34N6O7
Molecular Weight446.51 g/mol
Exact Mass446.25
IUPAC Name(2S)-2-amino-6-[[2-[(4-amino-4-carboxybutyl)amino]-5-(2,3,4-trihydroxybutyl)-1H-imidazol-4-yl]amino]hexanoic acid
SMILESNC(CCCNc1nc(NCCCC[C@H](N)C(=O)O)c(CC(O)C(O)CO)[nH]1)C(=O)O
InChIInChI=1S/C18H34N6O7/c19-10(16(28)29)4-1-2-6-21-15-12(8-13(26)14(27)9-25)23-18(24-15)22-7-3-5-11(20)17(30)31/h10-11,13-14,21,25-27H,1-9,19-20H2,(H,28,29)(H,30,31)(H2,22,23,24)/t10-,11?,13?,14?/m0/s1
InChIKeyAZSWCKWYXJOJIK-LHDGGZGMSA-N
XLogP-1.74
TPSA240.07 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 5-1.74
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-6-[[2-[(4-amino-4-carboxybutyl)amino]-5-(2,3,4-trihydroxybutyl)-1H-imidazol-4-yl]amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-amino-5-[[4-hydroxy-5-(2,3,4-trihydroxybutyl)-1H-imidazol-2-yl]amino]pentanoic acid
CID 91237557
(2S)-2-amino-6-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoic acid
CID 167312289
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
2-amino-6-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]hexanoic acid
CID 121473303
(2S,7S)-2-amino-7,8-dihydroxyoctanoic acid
CID 177277676
(2S)-2-amino-5-[[5-oxo-4-[(2R,3R)-2,3,4-trihydroxybutyl]imidazol-2-ylidene]amino]pentanoic acid
CID 136703965
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
(2S)-2-amino-5-[[amino(hydroxy)methyl]amino]pentanoic acid
CID 118054974
2-amino-6-(phosphanylamino)hexanoic acid
CID 58918471
(2R)-2-amino-6-hydroxyhexanoic acid
CID 5288041
(2S)-2-amino-6-(methylamino)hexanoic acid;ethane
CID 144761266
2,6-diaminoheptanedioic acid
CID 865

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[[2-[(4-amino-4-carboxybutyl)amino]-5-(2,3,4-trihydroxybutyl)-1H-imidazol-4-yl]amino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[[2-[(4-amino-4-carboxybutyl)amino]-5-(2,3,4-trihydroxybutyl)-1H-imidazol-4-yl]amino]hexanoic acid (CID 91226113) is (2S)-2-amino-6-[[2-[(4-amino-4-carboxybutyl)amino]-5-(2,3,4-trihydroxybutyl)-1H-imidazol-4-yl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[[2-[(4-amino-4-carboxybutyl)amino]-5-(2,3,4-trihydroxybutyl)-1H-imidazol-4-yl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[[2-[(4-amino-4-carboxybutyl)amino]-5-(2,3,4-trihydroxybutyl)-1H-imidazol-4-yl]amino]hexanoic acid is NC(CCCNc1nc(NCCCC[C@H](N)C(=O)O)c(CC(O)C(O)CO)[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[[2-[(4-amino-4-carboxybutyl)amino]-5-(2,3,4-trihydroxybutyl)-1H-imidazol-4-yl]amino]hexanoic acid?
The InChIKey is AZSWCKWYXJOJIK-LHDGGZGMSA-N. The full InChI is InChI=1S/C18H34N6O7/c19-10(16(28)29)4-1-2-6-21-15-12(8-13(26)14(27)9-25)23-18(24-15)22-7-3-5-11(20)17(30)31/h10-11,13-14,21,25-27H,1-9,19-20H2,(H,28,29)(H,30,31)(H2,22,23,24)/t10-,11?,13?,14?/m0/s1.
What are the key properties of (2S)-2-amino-6-[[2-[(4-amino-4-carboxybutyl)amino]-5-(2,3,4-trihydroxybutyl)-1H-imidazol-4-yl]amino]hexanoic acid?
(2S)-2-amino-6-[[2-[(4-amino-4-carboxybutyl)amino]-5-(2,3,4-trihydroxybutyl)-1H-imidazol-4-yl]amino]hexanoic acid has a molecular weight of 446.51 g/mol, XLogP of -1.74, 17 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[[2-[(4-amino-4-carboxybutyl)amino]-5-(2,3,4-trihydroxybutyl)-1H-imidazol-4-yl]amino]hexanoic acid is sourced from PubChem (CID 91226113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).