methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-naphthalen-2-ylpropanoate

C22H28N2O5 — CID 11014865

IUPACmethyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-naphthalen-2-ylpropanoate
SMILESCOC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CCCCCCC(=O)NO
InChIInChI=1S/C22H28N2O5/c1-29-22(27)19(15-16-12-13-17-8-6-7-9-18(17)14-16)23-20(25)10-4-2-3-5-11-21(26)24-28/h6-9,12-14,19,28H,2-5,10-11,15H2,1H3,(H,23,25)(H,24,26)/t19-/m0/s1
InChIKeyABADCYNHKCJMBO-IBGZPJMESA-N
MW400.48 g/mol
LogP2.89
Rot. Bonds11

About methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-naphthalen-2-ylpropanoate

methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-naphthalen-2-ylpropanoate (PubChem CID 11014865) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-naphthalen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-naphthalen-2-ylpropanoate
PubChem CID11014865
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Namemethyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-naphthalen-2-ylpropanoate
SMILESCOC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CCCCCCC(=O)NO
InChIInChI=1S/C22H28N2O5/c1-29-22(27)19(15-16-12-13-17-8-6-7-9-18(17)14-16)23-20(25)10-4-2-3-5-11-21(26)24-28/h6-9,12-14,19,28H,2-5,10-11,15H2,1H3,(H,23,25)(H,24,26)/t19-/m0/s1
InChIKeyABADCYNHKCJMBO-IBGZPJMESA-N
XLogP2.89
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.89
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-naphthalen-2-ylpropanoate?
The IUPAC name of methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-naphthalen-2-ylpropanoate (CID 11014865) is methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-naphthalen-2-ylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-naphthalen-2-ylpropanoate?
The canonical SMILES for methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-naphthalen-2-ylpropanoate is COC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CCCCCCC(=O)NO.
What is the InChIKey of methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-naphthalen-2-ylpropanoate?
The InChIKey is ABADCYNHKCJMBO-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N2O5/c1-29-22(27)19(15-16-12-13-17-8-6-7-9-18(17)14-16)23-20(25)10-4-2-3-5-11-21(26)24-28/h6-9,12-14,19,28H,2-5,10-11,15H2,1H3,(H,23,25)(H,24,26)/t19-/m0/s1.
What are the key properties of methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-naphthalen-2-ylpropanoate?
methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-naphthalen-2-ylpropanoate has a molecular weight of 400.48 g/mol, XLogP of 2.89, 11 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-naphthalen-2-ylpropanoate is sourced from PubChem (CID 11014865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).