2-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid

C19H23Cl2N3O4 — CID 25174133

IUPAC2-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(N[C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)O
InChIInChI=1S/C19H23Cl2N3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16?,17-/m0/s1
InChIKeyNTCCRGGIJNDEAB-DJNXLDHESA-N
MW428.32 g/mol
LogP3.32
Rot. Bonds10

About 2-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid

2-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 25174133) has the molecular formula C19H23Cl2N3O4 and a molecular weight of 428.32 g/mol. Its IUPAC name is 2-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
PubChem CID25174133
Molecular FormulaC19H23Cl2N3O4
Molecular Weight428.32 g/mol
Exact Mass427.11
IUPAC Name2-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(N[C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)O
InChIInChI=1S/C19H23Cl2N3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16?,17-/m0/s1
InChIKeyNTCCRGGIJNDEAB-DJNXLDHESA-N
XLogP3.32
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

Mln-4760
CID 448281
2-{1-Carboxy-2-[3-(3,5-dichloro-benzyl)-3h-imidazol-4-yl]-ethylamino}-4-methyl-pentanoic acid
CID 9954278
(2S)-2-{[(1S)-1-carboxy-2-{1-[(3,5-dimethylphenyl)methyl]-1H-imidazol-5-yl}ethyl]amino}-4-methylpentanoic acid
CID 24776247
(S)-2-(2-aminoethylamino)-3-(1-benzyl-1H-imidazol-4-yl)propanoic acid
CID 23730941
(2R)-2-{[(1S)-1-carboxy-2-{1-[(3,5-dichlorophenyl)methyl]-1H-imidazol-5-yl}ethyl]amino}-4-methylpentanoic acid
CID 58580621
N-[(1,1-Dimethylethoxy)carbonyl]-1-(phenylmethyl)-L-histidine
CID 6993429
(2S)-2-{[(1S)-2-(1-benzyl-1H-imidazol-5-yl)-1-carboxyethyl]amino}butanoic acid
CID 24776237
(2S)-2-{[(1S)-2-(1-benzyl-1H-imidazol-5-yl)-1-carboxyethyl]amino}-3-phenylpropanoic acid
CID 24776238
(2S)-2-{[(1S)-1-carboxy-2-{1-[(4-nitrophenyl)methyl]-1H-imidazol-5-yl}ethyl]amino}-4-methylpentanoic acid
CID 24776240
(2S)-2-{[(1S)-1-carboxy-2-{1-[(4-chlorophenyl)methyl]-1H-imidazol-5-yl}ethyl]amino}-4-methylpentanoic acid
CID 24776241
(2S)-2-{[(1S)-1-carboxy-2-{1-[(4-methylphenyl)methyl]-1H-imidazol-5-yl}ethyl]amino}-4-methylpentanoic acid
CID 24776243
(2S)-2-{[(1S)-1-carboxy-2-{1-[(2-methylphenyl)methyl]-1H-imidazol-5-yl}ethyl]amino}-4-methylpentanoic acid
CID 24776244

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid (CID 25174133) is 2-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid is CC(C)CC(N[C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is NTCCRGGIJNDEAB-DJNXLDHESA-N. The full InChI is InChI=1S/C19H23Cl2N3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16?,17-/m0/s1.
What are the key properties of 2-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
2-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 428.32 g/mol, XLogP of 3.32, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 25174133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).