4-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-4-oxobutanoic acid

C24H25NO6S — CID 175353502

IUPAC4-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)N(OCc1ccccc1)C(CC(=O)c1cc2ccccc2s1)C(=O)O
InChIInChI=1S/C24H25NO6S/c1-24(2,3)31-23(29)25(30-15-16-9-5-4-6-10-16)18(22(27)28)14-19(26)21-13-17-11-7-8-12-20(17)32-21/h4-13,18H,14-15H2,1-3H3,(H,27,28)
InChIKeyHMMKMVACXBZRPD-UHFFFAOYSA-N
MW455.53 g/mol
LogP5.30
Rot. Bonds8

About 4-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-4-oxobutanoic acid

4-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-4-oxobutanoic acid (PubChem CID 175353502) has the molecular formula C24H25NO6S and a molecular weight of 455.53 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-4-oxobutanoic acid
PubChem CID175353502
Molecular FormulaC24H25NO6S
Molecular Weight455.53 g/mol
Exact Mass455.14
IUPAC Name4-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)N(OCc1ccccc1)C(CC(=O)c1cc2ccccc2s1)C(=O)O
InChIInChI=1S/C24H25NO6S/c1-24(2,3)31-23(29)25(30-15-16-9-5-4-6-10-16)18(22(27)28)14-19(26)21-13-17-11-7-8-12-20(17)32-21/h4-13,18H,14-15H2,1-3H3,(H,27,28)
InChIKeyHMMKMVACXBZRPD-UHFFFAOYSA-N
XLogP5.30
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-4-oxobutanoic acid with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-phenylmethoxycarbamate
CID 101489107
tert-butyl N-[(1S)-3-oxo-1-phenylbutyl]-N-phenylmethoxycarbamate
CID 102479343
tert-butyl N-[2-(1-benzothiophen-2-yl)-2-oxoethyl]carbamate
CID 21064726
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 11101928
tert-butyl 2-(1-benzothiophen-2-yl)-2-oxoacetate
CID 102407716
tert-butyl N-[(1S)-1-(4-methylphenyl)-3-oxobutyl]-N-phenylmethoxycarbamate
CID 102479340
(2S)-4-[5-methoxy-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 175370612
(2S)-2-(1-benzothiophen-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 91666105
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7010683
1-(1-benzothiophen-2-yl)propan-1-one;methanamine
CID 171632714
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 90122937
1-(1-benzothiophen-2-yl)-2-ethoxyethanone
CID 115783077

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-4-oxobutanoic acid?
The IUPAC name of 4-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-4-oxobutanoic acid (CID 175353502) is 4-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-4-oxobutanoic acid?
The canonical SMILES for 4-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-4-oxobutanoic acid is CC(C)(C)OC(=O)N(OCc1ccccc1)C(CC(=O)c1cc2ccccc2s1)C(=O)O.
What is the InChIKey of 4-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-4-oxobutanoic acid?
The InChIKey is HMMKMVACXBZRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO6S/c1-24(2,3)31-23(29)25(30-15-16-9-5-4-6-10-16)18(22(27)28)14-19(26)21-13-17-11-7-8-12-20(17)32-21/h4-13,18H,14-15H2,1-3H3,(H,27,28).
What are the key properties of 4-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-4-oxobutanoic acid?
4-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-4-oxobutanoic acid has a molecular weight of 455.53 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-4-oxobutanoic acid is sourced from PubChem (CID 175353502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).