2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoic acid

C12H17NO4S2 — CID 175180098

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoic acid
SMILESCC(C)(C)OC(=O)NC(CSc1cccs1)C(=O)O
InChIInChI=1S/C12H17NO4S2/c1-12(2,3)17-11(16)13-8(10(14)15)7-19-9-5-4-6-18-9/h4-6,8H,7H2,1-3H3,(H,13,16)(H,14,15)
InChIKeyXIANHZUPEDQXSO-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.82
Rot. Bonds5

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoic acid (PubChem CID 175180098) has the molecular formula C12H17NO4S2 and a molecular weight of 303.40 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoic acid
PubChem CID175180098
Molecular FormulaC12H17NO4S2
Molecular Weight303.40 g/mol
Exact Mass303.06
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoic acid
SMILESCC(C)(C)OC(=O)NC(CSc1cccs1)C(=O)O
InChIInChI=1S/C12H17NO4S2/c1-12(2,3)17-11(16)13-8(10(14)15)7-19-9-5-4-6-18-9/h4-6,8H,7H2,1-3H3,(H,13,16)(H,14,15)
InChIKeyXIANHZUPEDQXSO-UHFFFAOYSA-N
XLogP2.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylsulfanylpropanoate
CID 21573435
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylsulfanylpropanoate
CID 102215995
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(3-thiophen-3-ylprop-2-ynyl)amino]propanoic acid
CID 139239138
2-Acetamido-3-thiophen-2-ylsulfanylpropanoic acid
CID 17897226
(2R)-2-acetamido-3-thiophen-2-ylsulfanylpropanoic acid
CID 54346081
2-(Methylamino)-3-thiophen-2-ylsulfanylpropanoic acid
CID 61934259
(2R)-2-(methylamino)-3-thiophen-2-ylsulfanylpropanoic acid
CID 69098628
(2R)-2-[methoxycarbonyl(methyl)amino]-3-thiophen-2-ylsulfanylpropanoic acid
CID 69098709
2-[Methoxycarbonyl(methyl)amino]-3-thiophen-2-ylsulfanylpropanoic acid
CID 69098710
2-Acetamido-3-sulfanylpropanoic acid;thiophene
CID 87648420
tert-butyl N-(2-thiophen-2-ylsulfanylethyl)carbamate
CID 140215234
2-[(2-Methylpropan-2-yl)oxycarbonylamino]acetic acid;3-methylthiophene
CID 142843652

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoic acid (CID 175180098) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoic acid is CC(C)(C)OC(=O)NC(CSc1cccs1)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoic acid?
The InChIKey is XIANHZUPEDQXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S2/c1-12(2,3)17-11(16)13-8(10(14)15)7-19-9-5-4-6-18-9/h4-6,8H,7H2,1-3H3,(H,13,16)(H,14,15).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoic acid has a molecular weight of 303.40 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoic acid is sourced from PubChem (CID 175180098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).