methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-thiophen-2-ylphenyl)propanoate

C22H28N2O5S — CID 25099147

IUPACmethyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-thiophen-2-ylphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2cccs2)cc1)NC(=O)CCCCCCC(=O)NO
InChIInChI=1S/C22H28N2O5S/c1-29-22(27)18(23-20(25)8-4-2-3-5-9-21(26)24-28)15-16-10-12-17(13-11-16)19-7-6-14-30-19/h6-7,10-14,18,28H,2-5,8-9,15H2,1H3,(H,23,25)(H,24,26)/t18-/m0/s1
InChIKeyBKOVMQQMYVHKLB-SFHVURJKSA-N
MW432.54 g/mol
LogP3.46
Rot. Bonds12

About methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-thiophen-2-ylphenyl)propanoate

methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-thiophen-2-ylphenyl)propanoate (PubChem CID 25099147) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-thiophen-2-ylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-thiophen-2-ylphenyl)propanoate
PubChem CID25099147
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Namemethyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-thiophen-2-ylphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2cccs2)cc1)NC(=O)CCCCCCC(=O)NO
InChIInChI=1S/C22H28N2O5S/c1-29-22(27)18(23-20(25)8-4-2-3-5-9-21(26)24-28)15-16-10-12-17(13-11-16)19-7-6-14-30-19/h6-7,10-14,18,28H,2-5,8-9,15H2,1H3,(H,23,25)(H,24,26)/t18-/m0/s1
InChIKeyBKOVMQQMYVHKLB-SFHVURJKSA-N
XLogP3.46
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Temocapril Hydrochloride
CID 443873
Temocaprilat
CID 443151
Temocapril
CID 443874
(S)-2-{[1-((S)-2-Mercapto-3-methyl-1-oxo-butylamino)-cyclopentanecarbonyl]-amino}-3-(4-thiophen-3-yl-phenyl)-propionic acid
CID 44348890
2-[(2S,6R)-6-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azaniumyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetate
CID 40466973
2-(4-Carboxymethyl-5-oxo-2-thiophen-2-yl-[1,4]thiazepan-6-ylamino)-4-phenyl-butyric acid
CID 13854114
2-(4-Carboxymethyl-5-oxo-2-thiophen-3-yl-[1,4]thiazepan-6-ylamino)-4-phenyl-butyric acid
CID 13854117
(2S)-2-[[(2S,6R)-4-(carboxymethyl)-5-oxo-2-thiophen-3-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid
CID 13854118
methyl (2S)-2-[[9-(hydroxyamino)-9-oxononanoyl]amino]-3-(4-thiophen-3-ylphenyl)propanoate
CID 44452501
methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-thiophen-3-ylphenyl)propanoate
CID 44452526
methyl (2S)-2-[[9-(hydroxyamino)-9-oxononanoyl]amino]-3-(4-thiophen-2-ylphenyl)propanoate
CID 44452557
2-[(2S)-3-phenyl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid
CID 122180366

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-thiophen-2-ylphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-thiophen-2-ylphenyl)propanoate (CID 25099147) is methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-thiophen-2-ylphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-thiophen-2-ylphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-thiophen-2-ylphenyl)propanoate is COC(=O)[C@H](Cc1ccc(-c2cccs2)cc1)NC(=O)CCCCCCC(=O)NO.
What is the InChIKey of methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-thiophen-2-ylphenyl)propanoate?
The InChIKey is BKOVMQQMYVHKLB-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-29-22(27)18(23-20(25)8-4-2-3-5-9-21(26)24-28)15-16-10-12-17(13-11-16)19-7-6-14-30-19/h6-7,10-14,18,28H,2-5,8-9,15H2,1H3,(H,23,25)(H,24,26)/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-thiophen-2-ylphenyl)propanoate?
methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-thiophen-2-ylphenyl)propanoate has a molecular weight of 432.54 g/mol, XLogP of 3.46, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-thiophen-2-ylphenyl)propanoate is sourced from PubChem (CID 25099147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).