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

C19H28N2O6 — CID 10959862

IUPACmethyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CCCCCCC(=O)NO
InChIInChI=1S/C19H28N2O6/c1-26-15-11-9-14(10-12-15)13-16(19(24)27-2)20-17(22)7-5-3-4-6-8-18(23)21-25/h9-12,16,25H,3-8,13H2,1-2H3,(H,20,22)(H,21,23)/t16-/m0/s1
InChIKeyZMQJPWQAQDTYQS-INIZCTEOSA-N
MW380.44 g/mol
LogP1.74
Rot. Bonds12

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

methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-methoxyphenyl)propanoate (PubChem CID 10959862) has the molecular formula C19H28N2O6 and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-methoxyphenyl)propanoate
PubChem CID10959862
Molecular FormulaC19H28N2O6
Molecular Weight380.44 g/mol
Exact Mass380.19
IUPAC Namemethyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CCCCCCC(=O)NO
InChIInChI=1S/C19H28N2O6/c1-26-15-11-9-14(10-12-15)13-16(19(24)27-2)20-17(22)7-5-3-4-6-8-18(23)21-25/h9-12,16,25H,3-8,13H2,1-2H3,(H,20,22)(H,21,23)/t16-/m0/s1
InChIKeyZMQJPWQAQDTYQS-INIZCTEOSA-N
XLogP1.74
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.74
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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-methoxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-methoxyphenyl)propanoate (CID 10959862) is methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-methoxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CCCCCCC(=O)NO.
What is the InChIKey of methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-methoxyphenyl)propanoate?
The InChIKey is ZMQJPWQAQDTYQS-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28N2O6/c1-26-15-11-9-14(10-12-15)13-16(19(24)27-2)20-17(22)7-5-3-4-6-8-18(23)21-25/h9-12,16,25H,3-8,13H2,1-2H3,(H,20,22)(H,21,23)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-methoxyphenyl)propanoate?
methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 380.44 g/mol, XLogP of 1.74, 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-methoxyphenyl)propanoate is sourced from PubChem (CID 10959862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).