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

C19H22Cl2N2O4S — CID 23573003

IUPAC2-[[1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(Cc1nc(Cc2cc(Cl)cc(Cl)c2)cs1)C(=O)O)C(=O)O
InChIInChI=1S/C19H22Cl2N2O4S/c1-10(2)3-15(18(24)25)23-16(19(26)27)8-17-22-14(9-28-17)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)
InChIKeyXVXRTYAWLCTQRP-UHFFFAOYSA-N
MW445.37 g/mol
LogP4.13
Rot. Bonds10

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

2-[[1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 23573003) has the molecular formula C19H22Cl2N2O4S and a molecular weight of 445.37 g/mol. Its IUPAC name is 2-[[1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]ethyl]amino]-4-methylpentanoic acid
PubChem CID23573003
Molecular FormulaC19H22Cl2N2O4S
Molecular Weight445.37 g/mol
Exact Mass444.07
IUPAC Name2-[[1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(Cc1nc(Cc2cc(Cl)cc(Cl)c2)cs1)C(=O)O)C(=O)O
InChIInChI=1S/C19H22Cl2N2O4S/c1-10(2)3-15(18(24)25)23-16(19(26)27)8-17-22-14(9-28-17)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)
InChIKeyXVXRTYAWLCTQRP-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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]ethyl]amino]-4-methylpentanoic acid (CID 23573003) is 2-[[1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]ethyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(Cc1nc(Cc2cc(Cl)cc(Cl)c2)cs1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is XVXRTYAWLCTQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N2O4S/c1-10(2)3-15(18(24)25)23-16(19(26)27)8-17-22-14(9-28-17)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-[4-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]ethyl]amino]-4-methylpentanoic acid?
2-[[1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-2-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-[4-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 23573003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).