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

C19H22Cl2N2O4S — CID 23572932

IUPAC2-[[1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(Cc1csc(Cc2cc(Cl)cc(Cl)c2)n1)C(=O)O)C(=O)O
InChIInChI=1S/C19H22Cl2N2O4S/c1-10(2)3-15(18(24)25)23-16(19(26)27)8-14-9-28-17(22-14)6-11-4-12(20)7-13(21)5-11/h4-5,7,9-10,15-16,23H,3,6,8H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyFZWXRNPFNQSYOU-UHFFFAOYSA-N
MW445.37 g/mol
LogP4.13
Rot. Bonds10

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

2-[[1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-4-yl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 23572932) has the molecular formula C19H22Cl2N2O4S and a molecular weight of 445.37 g/mol. Its IUPAC name is 2-[[1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-4-yl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-4-yl]ethyl]amino]-4-methylpentanoic acid
PubChem CID23572932
Molecular FormulaC19H22Cl2N2O4S
Molecular Weight445.37 g/mol
Exact Mass444.07
IUPAC Name2-[[1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(Cc1csc(Cc2cc(Cl)cc(Cl)c2)n1)C(=O)O)C(=O)O
InChIInChI=1S/C19H22Cl2N2O4S/c1-10(2)3-15(18(24)25)23-16(19(26)27)8-14-9-28-17(22-14)6-11-4-12(20)7-13(21)5-11/h4-5,7,9-10,15-16,23H,3,6,8H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyFZWXRNPFNQSYOU-UHFFFAOYSA-N
XLogP4.13
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]ethyl]amino]-4-methylpentanoic acid
CID 23573003
2-[[2-(2-benzyl-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid
CID 20596029
(2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid
CID 58633033
2-[[(1S)-2-(2-amino-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid
CID 59100926
2-[[1-carboxy-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 23572948
(2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methylamino]phenyl]ethyl]amino]-4-methylpentanoic acid
CID 58633180
2-[[1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]pyrazol-3-yl]ethyl]amino]-4-methylpentanoic acid
CID 23572931
2-[[1-carboxy-2-[4-(3,5-dichlorophenyl)-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid
CID 23573004
(2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-3-(2-phenyl-1,3-thiazol-4-yl)propanoic acid
CID 142141679
2-[[1-carboxy-2-[4-[(3,5-dimethylphenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid
CID 23573012
2-[[1-carboxy-2-[5-(3,4-dichlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]-4-methylpentanoic acid
CID 22144095
(2S)-2-[[(1S)-1-carboxy-2-(5-phenyl-1,2-oxazol-3-yl)ethyl]amino]-4-methylpentanoic acid
CID 58632916

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-4-yl]ethyl]amino]-4-methylpentanoic acid (CID 23572932) is 2-[[1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-4-yl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-4-yl]ethyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(Cc1csc(Cc2cc(Cl)cc(Cl)c2)n1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is FZWXRNPFNQSYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N2O4S/c1-10(2)3-15(18(24)25)23-16(19(26)27)8-14-9-28-17(22-14)6-11-4-12(20)7-13(21)5-11/h4-5,7,9-10,15-16,23H,3,6,8H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 2-[[1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
2-[[1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-4-yl]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 445.37 g/mol, XLogP of 4.13, 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]-1,3-thiazol-4-yl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 23572932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).