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

C24H30N2O5 — CID 10071120

IUPACmethyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-phenylphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCCCCCC(=O)NO
InChIInChI=1S/C24H30N2O5/c1-31-24(29)21(25-22(27)11-7-2-3-8-12-23(28)26-30)17-18-13-15-20(16-14-18)19-9-5-4-6-10-19/h4-6,9-10,13-16,21,30H,2-3,7-8,11-12,17H2,1H3,(H,25,27)(H,26,28)/t21-/m0/s1
InChIKeyNNEAUAUOLKPOJY-NRFANRHFSA-N
MW426.51 g/mol
LogP3.40
Rot. Bonds12

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

methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-phenylphenyl)propanoate (PubChem CID 10071120) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-phenylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-phenylphenyl)propanoate
PubChem CID10071120
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Namemethyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-phenylphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCCCCCC(=O)NO
InChIInChI=1S/C24H30N2O5/c1-31-24(29)21(25-22(27)11-7-2-3-8-12-23(28)26-30)17-18-13-15-20(16-14-18)19-9-5-4-6-10-19/h4-6,9-10,13-16,21,30H,2-3,7-8,11-12,17H2,1H3,(H,25,27)(H,26,28)/t21-/m0/s1
InChIKeyNNEAUAUOLKPOJY-NRFANRHFSA-N
XLogP3.40
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-phenylphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-phenylphenyl)propanoate (CID 10071120) is methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-phenylphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-phenylphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-phenylphenyl)propanoate is COC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCCCCCC(=O)NO.
What is the InChIKey of methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-phenylphenyl)propanoate?
The InChIKey is NNEAUAUOLKPOJY-NRFANRHFSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-31-24(29)21(25-22(27)11-7-2-3-8-12-23(28)26-30)17-18-13-15-20(16-14-18)19-9-5-4-6-10-19/h4-6,9-10,13-16,21,30H,2-3,7-8,11-12,17H2,1H3,(H,25,27)(H,26,28)/t21-/m0/s1.
What are the key properties of methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-phenylphenyl)propanoate?
methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-phenylphenyl)propanoate has a molecular weight of 426.51 g/mol, XLogP of 3.40, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-phenylphenyl)propanoate is sourced from PubChem (CID 10071120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).