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

C18H25N3O7 — CID 11079781

IUPACmethyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-nitrophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CCCCCCC(=O)NO
InChIInChI=1S/C18H25N3O7/c1-28-18(24)15(12-13-8-10-14(11-9-13)21(26)27)19-16(22)6-4-2-3-5-7-17(23)20-25/h8-11,15,25H,2-7,12H2,1H3,(H,19,22)(H,20,23)/t15-/m0/s1
InChIKeyXRULYJVQSRATNM-HNNXBMFYSA-N
MW395.41 g/mol
LogP1.64
Rot. Bonds12

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

methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-nitrophenyl)propanoate (PubChem CID 11079781) has the molecular formula C18H25N3O7 and a molecular weight of 395.41 g/mol. Its IUPAC name is methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-nitrophenyl)propanoate
PubChem CID11079781
Molecular FormulaC18H25N3O7
Molecular Weight395.41 g/mol
Exact Mass395.17
IUPAC Namemethyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-nitrophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CCCCCCC(=O)NO
InChIInChI=1S/C18H25N3O7/c1-28-18(24)15(12-13-8-10-14(11-9-13)21(26)27)19-16(22)6-4-2-3-5-7-17(23)20-25/h8-11,15,25H,2-7,12H2,1H3,(H,19,22)(H,20,23)/t15-/m0/s1
InChIKeyXRULYJVQSRATNM-HNNXBMFYSA-N
XLogP1.64
TPSA147.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-nitrophenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-nitrophenyl)propanoate (CID 11079781) is methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-nitrophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-nitrophenyl)propanoate is COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CCCCCCC(=O)NO.
What is the InChIKey of methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-nitrophenyl)propanoate?
The InChIKey is XRULYJVQSRATNM-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N3O7/c1-28-18(24)15(12-13-8-10-14(11-9-13)21(26)27)19-16(22)6-4-2-3-5-7-17(23)20-25/h8-11,15,25H,2-7,12H2,1H3,(H,19,22)(H,20,23)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-nitrophenyl)propanoate?
methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-nitrophenyl)propanoate has a molecular weight of 395.41 g/mol, XLogP of 1.64, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 11079781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).