(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoic acid

C13H21N3O4S — CID 58416957

IUPAC(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoic acid
SMILESCN(Cc1cncs1)C(=O)N[C@@H](COC(C)(C)C)C(=O)O
InChIInChI=1S/C13H21N3O4S/c1-13(2,3)20-7-10(11(17)18)15-12(19)16(4)6-9-5-14-8-21-9/h5,8,10H,6-7H2,1-4H3,(H,15,19)(H,17,18)/t10-/m0/s1
InChIKeyJEBWUWPVZDWGRB-JTQLQIEISA-N
MW315.40 g/mol
LogP1.55
Rot. Bonds6

About (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoic acid

(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoic acid (PubChem CID 58416957) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoic acid
PubChem CID58416957
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoic acid
SMILESCN(Cc1cncs1)C(=O)N[C@@H](COC(C)(C)C)C(=O)O
InChIInChI=1S/C13H21N3O4S/c1-13(2,3)20-7-10(11(17)18)15-12(19)16(4)6-9-5-14-8-21-9/h5,8,10H,6-7H2,1-4H3,(H,15,19)(H,17,18)/t10-/m0/s1
InChIKeyJEBWUWPVZDWGRB-JTQLQIEISA-N
XLogP1.55
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.55
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-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoic acid (CID 58416957) is (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoic acid is CN(Cc1cncs1)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-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoic acid?
The InChIKey is JEBWUWPVZDWGRB-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-13(2,3)20-7-10(11(17)18)15-12(19)16(4)6-9-5-14-8-21-9/h5,8,10H,6-7H2,1-4H3,(H,15,19)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoic acid?
(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoic acid has a molecular weight of 315.40 g/mol, XLogP of 1.55, 6 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-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 58416957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).