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

C17H21N3O4S — CID 70088003

IUPAC2-[[2-carboxy-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NCC(C(=O)O)c1csc(-c2ccncc2)n1)C(=O)O
InChIInChI=1S/C17H21N3O4S/c1-10(2)7-13(17(23)24)19-8-12(16(21)22)14-9-25-15(20-14)11-3-5-18-6-4-11/h3-6,9-10,12-13,19H,7-8H2,1-2H3,(H,21,22)(H,23,24)
InChIKeySIXWLNNTVSHSLU-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.46
Rot. Bonds9

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

2-[[2-carboxy-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]amino]-4-methylpentanoic acid (PubChem CID 70088003) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-[[2-carboxy-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-carboxy-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]amino]-4-methylpentanoic acid
PubChem CID70088003
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name2-[[2-carboxy-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NCC(C(=O)O)c1csc(-c2ccncc2)n1)C(=O)O
InChIInChI=1S/C17H21N3O4S/c1-10(2)7-13(17(23)24)19-8-12(16(21)22)14-9-25-15(20-14)11-3-5-18-6-4-11/h3-6,9-10,12-13,19H,7-8H2,1-2H3,(H,21,22)(H,23,24)
InChIKeySIXWLNNTVSHSLU-UHFFFAOYSA-N
XLogP2.46
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-carboxy-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-carboxy-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]amino]-4-methylpentanoic acid (CID 70088003) is 2-[[2-carboxy-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-carboxy-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-carboxy-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]amino]-4-methylpentanoic acid is CC(C)CC(NCC(C(=O)O)c1csc(-c2ccncc2)n1)C(=O)O.
What is the InChIKey of 2-[[2-carboxy-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]amino]-4-methylpentanoic acid?
The InChIKey is SIXWLNNTVSHSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-10(2)7-13(17(23)24)19-8-12(16(21)22)14-9-25-15(20-14)11-3-5-18-6-4-11/h3-6,9-10,12-13,19H,7-8H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-[[2-carboxy-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]amino]-4-methylpentanoic acid?
2-[[2-carboxy-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]amino]-4-methylpentanoic acid has a molecular weight of 363.44 g/mol, XLogP of 2.46, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-carboxy-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 70088003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).