(2S)-3-methyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoic acid

C10H14N2O4S — CID 54313602

IUPAC(2S)-3-methyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoic acid
SMILESCC(C)[C@H](NC(=O)OCc1cncs1)C(=O)O
InChIInChI=1S/C10H14N2O4S/c1-6(2)8(9(13)14)12-10(15)16-4-7-3-11-5-17-7/h3,5-6,8H,4H2,1-2H3,(H,12,15)(H,13,14)/t8-/m0/s1
InChIKeySMPHZGFSDVFWSA-QMMMGPOBSA-N
MW258.30 g/mol
LogP1.48
Rot. Bonds5

About (2S)-3-methyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoic acid

(2S)-3-methyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoic acid (PubChem CID 54313602) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is (2S)-3-methyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoic acid
PubChem CID54313602
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name(2S)-3-methyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoic acid
SMILESCC(C)[C@H](NC(=O)OCc1cncs1)C(=O)O
InChIInChI=1S/C10H14N2O4S/c1-6(2)8(9(13)14)12-10(15)16-4-7-3-11-5-17-7/h3,5-6,8H,4H2,1-2H3,(H,12,15)(H,13,14)/t8-/m0/s1
InChIKeySMPHZGFSDVFWSA-QMMMGPOBSA-N
XLogP1.48
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoic acid (CID 54313602) is (2S)-3-methyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoic acid is CC(C)[C@H](NC(=O)OCc1cncs1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoic acid?
The InChIKey is SMPHZGFSDVFWSA-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-6(2)8(9(13)14)12-10(15)16-4-7-3-11-5-17-7/h3,5-6,8H,4H2,1-2H3,(H,12,15)(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoic acid?
(2S)-3-methyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoic acid has a molecular weight of 258.30 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 54313602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).