(2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-3-(2-phenyl-1,3-thiazol-4-yl)propanoic acid

C20H26N2O4S — CID 142141679

IUPAC(2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-3-(2-phenyl-1,3-thiazol-4-yl)propanoic acid
SMILESCCOC(=O)C(CC(C)C)N[C@@H](Cc1csc(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C20H26N2O4S/c1-4-26-20(25)17(10-13(2)3)22-16(19(23)24)11-15-12-27-18(21-15)14-8-6-5-7-9-14/h5-9,12-13,16-17,22H,4,10-11H2,1-3H3,(H,23,24)/t16-,17?/m0/s1
InChIKeyMEBUEHBAEVVTIX-BHWOMJMDSA-N
MW390.51 g/mol
LogP3.37
Rot. Bonds10

About (2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-3-(2-phenyl-1,3-thiazol-4-yl)propanoic acid

(2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-3-(2-phenyl-1,3-thiazol-4-yl)propanoic acid (PubChem CID 142141679) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is (2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-3-(2-phenyl-1,3-thiazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-3-(2-phenyl-1,3-thiazol-4-yl)propanoic acid
PubChem CID142141679
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name(2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-3-(2-phenyl-1,3-thiazol-4-yl)propanoic acid
SMILESCCOC(=O)C(CC(C)C)N[C@@H](Cc1csc(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C20H26N2O4S/c1-4-26-20(25)17(10-13(2)3)22-16(19(23)24)11-15-12-27-18(21-15)14-8-6-5-7-9-14/h5-9,12-13,16-17,22H,4,10-11H2,1-3H3,(H,23,24)/t16-,17?/m0/s1
InChIKeyMEBUEHBAEVVTIX-BHWOMJMDSA-N
XLogP3.37
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-3-(2-phenyl-1,3-thiazol-4-yl)propanoic acid?
The IUPAC name of (2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-3-(2-phenyl-1,3-thiazol-4-yl)propanoic acid (CID 142141679) is (2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-3-(2-phenyl-1,3-thiazol-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-3-(2-phenyl-1,3-thiazol-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-3-(2-phenyl-1,3-thiazol-4-yl)propanoic acid is CCOC(=O)C(CC(C)C)N[C@@H](Cc1csc(-c2ccccc2)n1)C(=O)O.
What is the InChIKey of (2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-3-(2-phenyl-1,3-thiazol-4-yl)propanoic acid?
The InChIKey is MEBUEHBAEVVTIX-BHWOMJMDSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-4-26-20(25)17(10-13(2)3)22-16(19(23)24)11-15-12-27-18(21-15)14-8-6-5-7-9-14/h5-9,12-13,16-17,22H,4,10-11H2,1-3H3,(H,23,24)/t16-,17?/m0/s1.
What are the key properties of (2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-3-(2-phenyl-1,3-thiazol-4-yl)propanoic acid?
(2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-3-(2-phenyl-1,3-thiazol-4-yl)propanoic acid has a molecular weight of 390.51 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-3-(2-phenyl-1,3-thiazol-4-yl)propanoic acid is sourced from PubChem (CID 142141679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).