4-[3-[[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]amino]-3-oxopropyl]benzoic acid

C17H20N2O3S — CID 97323956

IUPAC4-[3-[[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]amino]-3-oxopropyl]benzoic acid
SMILESCc1nc(C)c([C@H](C)NC(=O)CCc2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C17H20N2O3S/c1-10-16(23-12(3)18-10)11(2)19-15(20)9-6-13-4-7-14(8-5-13)17(21)22/h4-5,7-8,11H,6,9H2,1-3H3,(H,19,20)(H,21,22)/t11-/m0/s1
InChIKeyUQAUSXVXXBOVHI-NSHDSACASA-N
MW332.43 g/mol
LogP3.27
Rot. Bonds6

About 4-[3-[[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]amino]-3-oxopropyl]benzoic acid

4-[3-[[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]amino]-3-oxopropyl]benzoic acid (PubChem CID 97323956) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 4-[3-[[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]amino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]amino]-3-oxopropyl]benzoic acid
PubChem CID97323956
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name4-[3-[[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]amino]-3-oxopropyl]benzoic acid
SMILESCc1nc(C)c([C@H](C)NC(=O)CCc2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C17H20N2O3S/c1-10-16(23-12(3)18-10)11(2)19-15(20)9-6-13-4-7-14(8-5-13)17(21)22/h4-5,7-8,11H,6,9H2,1-3H3,(H,19,20)(H,21,22)/t11-/m0/s1
InChIKeyUQAUSXVXXBOVHI-NSHDSACASA-N
XLogP3.27
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]amino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]amino]-3-oxopropyl]benzoic acid (CID 97323956) is 4-[3-[[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]amino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]amino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]amino]-3-oxopropyl]benzoic acid is Cc1nc(C)c([C@H](C)NC(=O)CCc2ccc(C(=O)O)cc2)s1.
What is the InChIKey of 4-[3-[[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]amino]-3-oxopropyl]benzoic acid?
The InChIKey is UQAUSXVXXBOVHI-NSHDSACASA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-10-16(23-12(3)18-10)11(2)19-15(20)9-6-13-4-7-14(8-5-13)17(21)22/h4-5,7-8,11H,6,9H2,1-3H3,(H,19,20)(H,21,22)/t11-/m0/s1.
What are the key properties of 4-[3-[[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]amino]-3-oxopropyl]benzoic acid?
4-[3-[[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]amino]-3-oxopropyl]benzoic acid has a molecular weight of 332.43 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]amino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 97323956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).