2-[(4-methylphenyl)methoxycarbonylamino]-2-thiophen-2-ylacetic acid

C15H15NO4S — CID 22757837

IUPAC2-[(4-methylphenyl)methoxycarbonylamino]-2-thiophen-2-ylacetic acid
SMILESCc1ccc(COC(=O)NC(C(=O)O)c2cccs2)cc1
InChIInChI=1S/C15H15NO4S/c1-10-4-6-11(7-5-10)9-20-15(19)16-13(14(17)18)12-3-2-8-21-12/h2-8,13H,9H2,1H3,(H,16,19)(H,17,18)
InChIKeySWNCORWTZWEITD-UHFFFAOYSA-N
MW305.36 g/mol
LogP3.11
Rot. Bonds5

About 2-[(4-methylphenyl)methoxycarbonylamino]-2-thiophen-2-ylacetic acid

2-[(4-methylphenyl)methoxycarbonylamino]-2-thiophen-2-ylacetic acid (PubChem CID 22757837) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methoxycarbonylamino]-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)methoxycarbonylamino]-2-thiophen-2-ylacetic acid
PubChem CID22757837
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name2-[(4-methylphenyl)methoxycarbonylamino]-2-thiophen-2-ylacetic acid
SMILESCc1ccc(COC(=O)NC(C(=O)O)c2cccs2)cc1
InChIInChI=1S/C15H15NO4S/c1-10-4-6-11(7-5-10)9-20-15(19)16-13(14(17)18)12-3-2-8-21-12/h2-8,13H,9H2,1H3,(H,16,19)(H,17,18)
InChIKeySWNCORWTZWEITD-UHFFFAOYSA-N
XLogP3.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(ethoxycarbonylamino)-2-thiophen-2-ylacetic acid
CID 115284231
benzyl N-[(4-methylphenyl)sulfonyl-thiophen-2-ylmethyl]carbamate
CID 25107614
2-thiophen-2-yl-2-(2,2,2-trifluoroethoxycarbonylamino)acetic acid
CID 115284238
(2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]butanoic acid
CID 54315643
2-[[(2R)-2-aminobutanoyl]amino]-2-thiophen-2-ylacetic acid
CID 115284834
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid
CID 115285363
2-(4,5-dibromothiophen-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 102841122
2-acetamido-2-thiophen-2-ylacetic acid;methane
CID 21485358
(2R)-2-(oxamoylamino)-2-thiophen-2-ylacetic acid
CID 70554703
2-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-thiophen-2-ylacetic acid
CID 113278764
(4-methylphenyl)methyl N-aminocarbamate
CID 13494891

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methoxycarbonylamino]-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-[(4-methylphenyl)methoxycarbonylamino]-2-thiophen-2-ylacetic acid (CID 22757837) is 2-[(4-methylphenyl)methoxycarbonylamino]-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-[(4-methylphenyl)methoxycarbonylamino]-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-[(4-methylphenyl)methoxycarbonylamino]-2-thiophen-2-ylacetic acid is Cc1ccc(COC(=O)NC(C(=O)O)c2cccs2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methoxycarbonylamino]-2-thiophen-2-ylacetic acid?
The InChIKey is SWNCORWTZWEITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-10-4-6-11(7-5-10)9-20-15(19)16-13(14(17)18)12-3-2-8-21-12/h2-8,13H,9H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 2-[(4-methylphenyl)methoxycarbonylamino]-2-thiophen-2-ylacetic acid?
2-[(4-methylphenyl)methoxycarbonylamino]-2-thiophen-2-ylacetic acid has a molecular weight of 305.36 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methoxycarbonylamino]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 22757837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).