(2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoic acid

C11H16N2O4S — CID 54327388

IUPAC(2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoic acid
SMILESCc1ncc(COC(=O)N[C@H](C(=O)O)C(C)C)s1
InChIInChI=1S/C11H16N2O4S/c1-6(2)9(10(14)15)13-11(16)17-5-8-4-12-7(3)18-8/h4,6,9H,5H2,1-3H3,(H,13,16)(H,14,15)/t9-/m0/s1
InChIKeySVXJOYYXURDFRB-VIFPVBQESA-N
MW272.33 g/mol
LogP1.79
Rot. Bonds5

About (2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoic acid

(2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoic acid (PubChem CID 54327388) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoic acid
PubChem CID54327388
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name(2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoic acid
SMILESCc1ncc(COC(=O)N[C@H](C(=O)O)C(C)C)s1
InChIInChI=1S/C11H16N2O4S/c1-6(2)9(10(14)15)13-11(16)17-5-8-4-12-7(3)18-8/h4,6,9H,5H2,1-3H3,(H,13,16)(H,14,15)/t9-/m0/s1
InChIKeySVXJOYYXURDFRB-VIFPVBQESA-N
XLogP1.79
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.79
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-[(2-methyl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoic acid (CID 54327388) is (2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoic acid is Cc1ncc(COC(=O)N[C@H](C(=O)O)C(C)C)s1.
What is the InChIKey of (2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoic acid?
The InChIKey is SVXJOYYXURDFRB-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-6(2)9(10(14)15)13-11(16)17-5-8-4-12-7(3)18-8/h4,6,9H,5H2,1-3H3,(H,13,16)(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoic acid?
(2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoic acid has a molecular weight of 272.33 g/mol, XLogP of 1.79, 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-[(2-methyl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoic acid is sourced from PubChem (CID 54327388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).