(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]propanoic acid

C18H31N3O4S — CID 71132367

IUPAC(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]propanoic acid
SMILESCCCN(Cc1csc(C(C)C)n1)C(=O)N[C@@H](COC(C)(C)C)C(=O)O
InChIInChI=1S/C18H31N3O4S/c1-7-8-21(9-13-11-26-15(19-13)12(2)3)17(24)20-14(16(22)23)10-25-18(4,5)6/h11-12,14H,7-10H2,1-6H3,(H,20,24)(H,22,23)/t14-/m0/s1
InChIKeyKAZVLQKFUFQNQU-AWEZNQCLSA-N
MW385.53 g/mol
LogP3.46
Rot. Bonds9

About (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]propanoic acid

(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]propanoic acid (PubChem CID 71132367) has the molecular formula C18H31N3O4S and a molecular weight of 385.53 g/mol. Its IUPAC name is (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]propanoic acid
PubChem CID71132367
Molecular FormulaC18H31N3O4S
Molecular Weight385.53 g/mol
Exact Mass385.20
IUPAC Name(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]propanoic acid
SMILESCCCN(Cc1csc(C(C)C)n1)C(=O)N[C@@H](COC(C)(C)C)C(=O)O
InChIInChI=1S/C18H31N3O4S/c1-7-8-21(9-13-11-26-15(19-13)12(2)3)17(24)20-14(16(22)23)10-25-18(4,5)6/h11-12,14H,7-10H2,1-6H3,(H,20,24)(H,22,23)/t14-/m0/s1
InChIKeyKAZVLQKFUFQNQU-AWEZNQCLSA-N
XLogP3.46
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]propanoic acid (CID 71132367) is (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]propanoic acid is CCCN(Cc1csc(C(C)C)n1)C(=O)N[C@@H](COC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]propanoic acid?
The InChIKey is KAZVLQKFUFQNQU-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H31N3O4S/c1-7-8-21(9-13-11-26-15(19-13)12(2)3)17(24)20-14(16(22)23)10-25-18(4,5)6/h11-12,14H,7-10H2,1-6H3,(H,20,24)(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]propanoic acid?
(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]propanoic acid has a molecular weight of 385.53 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 71132367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).