2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-methylpentanoic acid

C19H25N3O4 — CID 59101013

IUPAC2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(N[C@@H](Cc1cncn1Cc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C19H25N3O4/c1-3-13(2)17(19(25)26)21-16(18(23)24)9-15-10-20-12-22(15)11-14-7-5-4-6-8-14/h4-8,10,12-13,16-17,21H,3,9,11H2,1-2H3,(H,23,24)(H,25,26)/t13?,16-,17?/m0/s1
InChIKeyICQMXFQVHSHBNH-PWZRNIHTSA-N
MW359.43 g/mol
LogP2.02
Rot. Bonds10

About 2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-methylpentanoic acid

2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-methylpentanoic acid (PubChem CID 59101013) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-methylpentanoic acid
PubChem CID59101013
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(N[C@@H](Cc1cncn1Cc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C19H25N3O4/c1-3-13(2)17(19(25)26)21-16(18(23)24)9-15-10-20-12-22(15)11-14-7-5-4-6-8-14/h4-8,10,12-13,16-17,21H,3,9,11H2,1-2H3,(H,23,24)(H,25,26)/t13?,16-,17?/m0/s1
InChIKeyICQMXFQVHSHBNH-PWZRNIHTSA-N
XLogP2.02
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(3-benzylimidazol-4-yl)-2-(prop-2-enoylamino)propanoic acid;ethane
CID 90969843
(2S)-2-[[(1S)-1-carboxy-2-[3-[(4-iodophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 58632859
2-[[(1R)-1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 59100962
2-[[1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]pentanoic acid
CID 20596037
(2S)-2-[(5-methyl-2-oxohexan-3-yl)amino]-3-[3-[(4-propan-2-ylphenyl)methyl]imidazol-4-yl]propanoic acid
CID 59100889
(2S)-3-[3-[(2,6-dichlorophenyl)methyl]imidazol-4-yl]-2-[(5-methyl-2-oxohexan-3-yl)amino]propanoic acid
CID 59100989
2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid
CID 23573106
(2S)-3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-2-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]propanoic acid
CID 58632940
5-[[1-carboxy-2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 90732210
2-[benzyl-[2-[[(2S)-3-(3-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid
CID 67421762
4-methyl-2-[[1-oxo-1-(2-phenylethylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]pentanoic acid
CID 20596038
methyl 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate
CID 23573212

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-methylpentanoic acid (CID 59101013) is 2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-methylpentanoic acid is CCC(C)C(N[C@@H](Cc1cncn1Cc1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-methylpentanoic acid?
The InChIKey is ICQMXFQVHSHBNH-PWZRNIHTSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-3-13(2)17(19(25)26)21-16(18(23)24)9-15-10-20-12-22(15)11-14-7-5-4-6-8-14/h4-8,10,12-13,16-17,21H,3,9,11H2,1-2H3,(H,23,24)(H,25,26)/t13?,16-,17?/m0/s1.
What are the key properties of 2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-methylpentanoic acid?
2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-methylpentanoic acid has a molecular weight of 359.43 g/mol, XLogP of 2.02, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 59101013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).