(2R)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid

C18H20N2O3S — CID 129468232

IUPAC(2R)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid
SMILESCc1ncsc1C(=O)N[C@H](C[C@H]1CCCc2ccccc21)C(=O)O
InChIInChI=1S/C18H20N2O3S/c1-11-16(24-10-19-11)17(21)20-15(18(22)23)9-13-7-4-6-12-5-2-3-8-14(12)13/h2-3,5,8,10,13,15H,4,6-7,9H2,1H3,(H,20,21)(H,22,23)/t13-,15-/m1/s1
InChIKeyADIKEUXQRFYFTG-UKRRQHHQSA-N
MW344.44 g/mol
LogP3.14
Rot. Bonds5

About (2R)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid

(2R)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid (PubChem CID 129468232) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is (2R)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid
PubChem CID129468232
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name(2R)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid
SMILESCc1ncsc1C(=O)N[C@H](C[C@H]1CCCc2ccccc21)C(=O)O
InChIInChI=1S/C18H20N2O3S/c1-11-16(24-10-19-11)17(21)20-15(18(22)23)9-13-7-4-6-12-5-2-3-8-14(12)13/h2-3,5,8,10,13,15H,4,6-7,9H2,1H3,(H,20,21)(H,22,23)/t13-,15-/m1/s1
InChIKeyADIKEUXQRFYFTG-UKRRQHHQSA-N
XLogP3.14
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid?
The IUPAC name of (2R)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid (CID 129468232) is (2R)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid is Cc1ncsc1C(=O)N[C@H](C[C@H]1CCCc2ccccc21)C(=O)O.
What is the InChIKey of (2R)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid?
The InChIKey is ADIKEUXQRFYFTG-UKRRQHHQSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-11-16(24-10-19-11)17(21)20-15(18(22)23)9-13-7-4-6-12-5-2-3-8-14(12)13/h2-3,5,8,10,13,15H,4,6-7,9H2,1H3,(H,20,21)(H,22,23)/t13-,15-/m1/s1.
What are the key properties of (2R)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid?
(2R)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid has a molecular weight of 344.44 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid is sourced from PubChem (CID 129468232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).