2-[[1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]pentanoic acid

C19H25N3O5 — CID 20596037

IUPAC2-[[1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]pentanoic acid
SMILESCCCC(NC(Cc1cncn1COCc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C19H25N3O5/c1-2-6-16(18(23)24)21-17(19(25)26)9-15-10-20-12-22(15)13-27-11-14-7-4-3-5-8-14/h3-5,7-8,10,12,16-17,21H,2,6,9,11,13H2,1H3,(H,23,24)(H,25,26)
InChIKeyCTRBQBQNEWISMJ-UHFFFAOYSA-N
MW375.43 g/mol
LogP1.90
Rot. Bonds12

About 2-[[1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]pentanoic acid

2-[[1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]pentanoic acid (PubChem CID 20596037) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-[[1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]pentanoic acid
PubChem CID20596037
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Name2-[[1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]pentanoic acid
SMILESCCCC(NC(Cc1cncn1COCc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C19H25N3O5/c1-2-6-16(18(23)24)21-17(19(25)26)9-15-10-20-12-22(15)13-27-11-14-7-4-3-5-8-14/h3-5,7-8,10,12,16-17,21H,2,6,9,11,13H2,1H3,(H,23,24)(H,25,26)
InChIKeyCTRBQBQNEWISMJ-UHFFFAOYSA-N
XLogP1.90
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(1R)-1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 59100962
4-methyl-2-[[1-oxo-1-(2-phenylethylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]pentanoic acid
CID 20596038
(2S)-2-[(2-tert-butylsulfonyl-3-phenylpropanoyl)amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid
CID 22864502
(2S)-2-(1H-indole-2-carbonylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid
CID 54560853
2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-methylpentanoic acid
CID 59101013
(2S)-3-(3-benzylimidazol-4-yl)-2-(prop-2-enoylamino)propanoic acid;ethane
CID 90969843
(2S)-3-[3-(phenylmethoxycarbonylamino)imidazol-4-yl]-2-(propanoylamino)propanoic acid
CID 174753981
(2S)-2-[[(1S)-1-carboxy-2-[3-[(4-iodophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 58632859
(2S)-3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-2-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]propanoic acid
CID 10276063
tert-butyl N-(cyanomethylcarbamoyl)-N-[2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]carbamate
CID 87849828
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-propylimidazol-4-yl)propanoic acid
CID 66132929
(2S)-2-[(5-methyl-2-oxohexan-3-yl)amino]-3-[3-[(4-propan-2-ylphenyl)methyl]imidazol-4-yl]propanoic acid
CID 59100889

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]pentanoic acid?
The IUPAC name of 2-[[1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]pentanoic acid (CID 20596037) is 2-[[1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]pentanoic acid.
What is the SMILES notation for 2-[[1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]pentanoic acid?
The canonical SMILES for 2-[[1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]pentanoic acid is CCCC(NC(Cc1cncn1COCc1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]pentanoic acid?
The InChIKey is CTRBQBQNEWISMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5/c1-2-6-16(18(23)24)21-17(19(25)26)9-15-10-20-12-22(15)13-27-11-14-7-4-3-5-8-14/h3-5,7-8,10,12,16-17,21H,2,6,9,11,13H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-[[1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]pentanoic acid?
2-[[1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]pentanoic acid has a molecular weight of 375.43 g/mol, XLogP of 1.90, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]pentanoic acid is sourced from PubChem (CID 20596037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).