2-[4-[[2-(carboxymethyl)benzoyl]amino]imidazol-1-yl]octanoic acid;hydrate

C20H27N3O6 — CID 67769947

IUPAC2-[4-[[2-(carboxymethyl)benzoyl]amino]imidazol-1-yl]octanoic acid;hydrate
SMILESCCCCCCC(C(=O)O)n1cnc(NC(=O)c2ccccc2CC(=O)O)c1.O
InChIInChI=1S/C20H25N3O5.H2O/c1-2-3-4-5-10-16(20(27)28)23-12-17(21-13-23)22-19(26)15-9-7-6-8-14(15)11-18(24)25;/h6-9,12-13,16H,2-5,10-11H2,1H3,(H,22,26)(H,24,25)(H,27,28);1H2
InChIKeyYXHVUTAGRCCZMY-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.53
Rot. Bonds11

About 2-[4-[[2-(carboxymethyl)benzoyl]amino]imidazol-1-yl]octanoic acid;hydrate

2-[4-[[2-(carboxymethyl)benzoyl]amino]imidazol-1-yl]octanoic acid;hydrate (PubChem CID 67769947) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-[4-[[2-(carboxymethyl)benzoyl]amino]imidazol-1-yl]octanoic acid;hydrate.

Molecular Properties

Compound Name2-[4-[[2-(carboxymethyl)benzoyl]amino]imidazol-1-yl]octanoic acid;hydrate
PubChem CID67769947
Molecular FormulaC20H27N3O6
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name2-[4-[[2-(carboxymethyl)benzoyl]amino]imidazol-1-yl]octanoic acid;hydrate
SMILESCCCCCCC(C(=O)O)n1cnc(NC(=O)c2ccccc2CC(=O)O)c1.O
InChIInChI=1S/C20H25N3O5.H2O/c1-2-3-4-5-10-16(20(27)28)23-12-17(21-13-23)22-19(26)15-9-7-6-8-14(15)11-18(24)25;/h6-9,12-13,16H,2-5,10-11H2,1H3,(H,22,26)(H,24,25)(H,27,28);1H2
InChIKeyYXHVUTAGRCCZMY-UHFFFAOYSA-N
XLogP2.53
TPSA153.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-6-[[1-(1-carboxyheptyl)imidazol-4-yl]carbamoyl]benzoic acid
CID 23373471
2-[[1-[1-(ethylamino)-1-oxooctan-2-yl]imidazol-4-yl]carbamoyl]benzenesulfonic acid
CID 15222318
(2S,4S)-4-[3-(carboxymethyl)phenoxy]-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
CID 10032278
2-[[1-(carboxymethyl)imidazol-4-yl]carbamoyl]benzoic acid;hexane
CID 23373448
(2S,4S)-4-[4-(2-carboxyethyl)phenoxy]-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
CID 10078186
2-[4-[(4-hydroxyphenyl)methylcarbamoyl]imidazol-1-yl]octanoic acid
CID 23373470
(2S,4S)-4-isoquinolin-5-yloxy-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
CID 10416805
2-[2-(hexan-3-ylcarbamoyl)phenyl]acetic acid
CID 114199808
2-[3-(benzhydrylcarbamoyl)-1,2,4-triazol-1-yl]octanoic acid;hydrochloride
CID 67769902
(2S)-2-[(2-hexylbenzoyl)amino]-4-sulfobutanoic acid
CID 87371983
2-[[1-[(2R)-1-[(2S,4S)-4-[4-(2-diethoxyphosphorylethyl)phenoxy]-2-methoxycarbonylpyrrolidin-1-yl]-1-oxooctan-2-yl]imidazol-4-yl]carbamoyl]benzenesulfonic acid
CID 10417763
2-imidazol-1-yltridecanoic acid
CID 69479791

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(carboxymethyl)benzoyl]amino]imidazol-1-yl]octanoic acid;hydrate?
The IUPAC name of 2-[4-[[2-(carboxymethyl)benzoyl]amino]imidazol-1-yl]octanoic acid;hydrate (CID 67769947) is 2-[4-[[2-(carboxymethyl)benzoyl]amino]imidazol-1-yl]octanoic acid;hydrate.
What is the SMILES notation for 2-[4-[[2-(carboxymethyl)benzoyl]amino]imidazol-1-yl]octanoic acid;hydrate?
The canonical SMILES for 2-[4-[[2-(carboxymethyl)benzoyl]amino]imidazol-1-yl]octanoic acid;hydrate is CCCCCCC(C(=O)O)n1cnc(NC(=O)c2ccccc2CC(=O)O)c1.O.
What is the InChIKey of 2-[4-[[2-(carboxymethyl)benzoyl]amino]imidazol-1-yl]octanoic acid;hydrate?
The InChIKey is YXHVUTAGRCCZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5.H2O/c1-2-3-4-5-10-16(20(27)28)23-12-17(21-13-23)22-19(26)15-9-7-6-8-14(15)11-18(24)25;/h6-9,12-13,16H,2-5,10-11H2,1H3,(H,22,26)(H,24,25)(H,27,28);1H2.
What are the key properties of 2-[4-[[2-(carboxymethyl)benzoyl]amino]imidazol-1-yl]octanoic acid;hydrate?
2-[4-[[2-(carboxymethyl)benzoyl]amino]imidazol-1-yl]octanoic acid;hydrate has a molecular weight of 405.45 g/mol, XLogP of 2.53, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(carboxymethyl)benzoyl]amino]imidazol-1-yl]octanoic acid;hydrate is sourced from PubChem (CID 67769947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).