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

C19H23Cl2N3O4 — CID 23572931

IUPAC2-[[1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]pyrazol-3-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(Cc1ccnn1Cc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)O
InChIInChI=1S/C19H23Cl2N3O4/c1-11(2)5-16(18(25)26)23-17(19(27)28)9-15-3-4-22-24(15)10-12-6-13(20)8-14(21)7-12/h3-4,6-8,11,16-17,23H,5,9-10H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyLUDJAMHBYOJNGO-UHFFFAOYSA-N
MW428.32 g/mol
LogP3.32
Rot. Bonds10

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

2-[[1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]pyrazol-3-yl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 23572931) has the molecular formula C19H23Cl2N3O4 and a molecular weight of 428.32 g/mol. Its IUPAC name is 2-[[1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]pyrazol-3-yl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]pyrazol-3-yl]ethyl]amino]-4-methylpentanoic acid
PubChem CID23572931
Molecular FormulaC19H23Cl2N3O4
Molecular Weight428.32 g/mol
Exact Mass427.11
IUPAC Name2-[[1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]pyrazol-3-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(Cc1ccnn1Cc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)O
InChIInChI=1S/C19H23Cl2N3O4/c1-11(2)5-16(18(25)26)23-17(19(27)28)9-15-3-4-22-24(15)10-12-6-13(20)8-14(21)7-12/h3-4,6-8,11,16-17,23H,5,9-10H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyLUDJAMHBYOJNGO-UHFFFAOYSA-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

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Related Compounds

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)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]propanoic acid
CID 10276063
(2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methylamino]phenyl]ethyl]amino]-4-methylpentanoic acid
CID 58633180
(2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid
CID 58633033
(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
2-[[1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]ethyl]amino]-4-methylpentanoic acid
CID 23573003
2-[[1-carboxy-2-[4-(3,5-dichlorophenyl)-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid
CID 23573004
2-[[1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 23572932
2-[[1-cyclopentyloxy-3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-oxopropan-2-yl]amino]-4-methylpentanoic acid
CID 23573096
2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-[1-(2,2-dimethylpropanoyloxy)ethoxy]-1-oxopropan-2-yl]amino]-4-methylpentanoic acid
CID 23573103
(2S)-2-[[(1S)-2-(1-benzylpyrazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid
CID 46871103
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-[[1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]pyrazol-3-yl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]pyrazol-3-yl]ethyl]amino]-4-methylpentanoic acid (CID 23572931) is 2-[[1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]pyrazol-3-yl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]pyrazol-3-yl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]pyrazol-3-yl]ethyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(Cc1ccnn1Cc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]pyrazol-3-yl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is LUDJAMHBYOJNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2N3O4/c1-11(2)5-16(18(25)26)23-17(19(27)28)9-15-3-4-22-24(15)10-12-6-13(20)8-14(21)7-12/h3-4,6-8,11,16-17,23H,5,9-10H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-[[1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]pyrazol-3-yl]ethyl]amino]-4-methylpentanoic acid?
2-[[1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]pyrazol-3-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-[[1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]pyrazol-3-yl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 23572931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).