4-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoylamino]-4-methylpentanoic acid

C16H22N2O5S — CID 122087696

IUPAC4-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoylamino]-4-methylpentanoic acid
SMILESCOC(=O)c1c(NC(=O)NC(C)(C)CCC(=O)O)sc2c1CCC2
InChIInChI=1S/C16H22N2O5S/c1-16(2,8-7-11(19)20)18-15(22)17-13-12(14(21)23-3)9-5-4-6-10(9)24-13/h4-8H2,1-3H3,(H,19,20)(H2,17,18,22)
InChIKeyZGTYZRGNJCAMQW-UHFFFAOYSA-N
MW354.43 g/mol
LogP2.79
Rot. Bonds6

About 4-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoylamino]-4-methylpentanoic acid

4-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 122087696) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is 4-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoylamino]-4-methylpentanoic acid
PubChem CID122087696
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name4-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoylamino]-4-methylpentanoic acid
SMILESCOC(=O)c1c(NC(=O)NC(C)(C)CCC(=O)O)sc2c1CCC2
InChIInChI=1S/C16H22N2O5S/c1-16(2,8-7-11(19)20)18-15(22)17-13-12(14(21)23-3)9-5-4-6-10(9)24-13/h4-8H2,1-3H3,(H,19,20)(H2,17,18,22)
InChIKeyZGTYZRGNJCAMQW-UHFFFAOYSA-N
XLogP2.79
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoylamino]-4-methylpentanoic acid with MolForge

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Related Compounds

3-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl-methylamino]propanoic acid
CID 122087710
2-[[6-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-6-oxohexanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 4215488
methyl 2-[(2-propan-2-yloxyacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 115609864
methyl 2-[[2-methyl-2-(methylamino)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 62846380
methyl 2-[3-(ethylamino)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 62834800
methyl 2-[4-(methylamino)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 61252877
methyl 2-(tetradecanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 54789566
methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28637903
methyl 2-[(2-aminoacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 39177869
methyl 2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4165077
methyl 2-[[2-(diethylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 25021003
methyl 2-[[2-(3-phenylpropanoyloxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2370458

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoylamino]-4-methylpentanoic acid (CID 122087696) is 4-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoylamino]-4-methylpentanoic acid is COC(=O)c1c(NC(=O)NC(C)(C)CCC(=O)O)sc2c1CCC2.
What is the InChIKey of 4-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is ZGTYZRGNJCAMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-16(2,8-7-11(19)20)18-15(22)17-13-12(14(21)23-3)9-5-4-6-10(9)24-13/h4-8H2,1-3H3,(H,19,20)(H2,17,18,22).
What are the key properties of 4-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoylamino]-4-methylpentanoic acid?
4-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 354.43 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122087696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).