methyl (2S)-5-azido-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate

C16H16F5N5O6 — CID 171341626

IUPACmethyl (2S)-5-azido-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate
SMILESCOC(=O)[C@H](CCCN=[N+]=[N-])NC(=O)c1ccc([N+](=O)[O-])c(OCC(F)(F)C(F)(F)F)c1
InChIInChI=1S/C16H16F5N5O6/c1-31-14(28)10(3-2-6-23-25-22)24-13(27)9-4-5-11(26(29)30)12(7-9)32-8-15(17,18)16(19,20)21/h4-5,7,10H,2-3,6,8H2,1H3,(H,24,27)/t10-/m0/s1
InChIKeyNGXFNVKBIAZFDK-JTQLQIEISA-N
MW469.32 g/mol
LogP3.53
Rot. Bonds11

About methyl (2S)-5-azido-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate

methyl (2S)-5-azido-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate (PubChem CID 171341626) has the molecular formula C16H16F5N5O6 and a molecular weight of 469.32 g/mol. Its IUPAC name is methyl (2S)-5-azido-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-5-azido-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate
PubChem CID171341626
Molecular FormulaC16H16F5N5O6
Molecular Weight469.32 g/mol
Exact Mass469.10
IUPAC Namemethyl (2S)-5-azido-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate
SMILESCOC(=O)[C@H](CCCN=[N+]=[N-])NC(=O)c1ccc([N+](=O)[O-])c(OCC(F)(F)C(F)(F)F)c1
InChIInChI=1S/C16H16F5N5O6/c1-31-14(28)10(3-2-6-23-25-22)24-13(27)9-4-5-11(26(29)30)12(7-9)32-8-15(17,18)16(19,20)21/h4-5,7,10H,2-3,6,8H2,1H3,(H,24,27)/t10-/m0/s1
InChIKeyNGXFNVKBIAZFDK-JTQLQIEISA-N
XLogP3.53
TPSA156.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.32
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze methyl (2S)-5-azido-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate with MolForge

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Related Compounds

methyl (2S)-5-cyano-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate
CID 171341624
methyl (2S)-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pent-4-enoate
CID 171341611
2-[(3-methoxy-4-nitrobenzoyl)amino]pentanoic acid
CID 83767973
2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]-2-prop-2-ynylpropanedioic acid
CID 171341700
methyl (2S)-3-hydroxy-2-[(3-methyl-4-nitrobenzoyl)amino]propanoate
CID 67549024
methyl 3-hydroxy-2-[(3-methyl-4-nitrobenzoyl)amino]propanoate
CID 43405679
2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 83767983
3-(2-amino-2-methylpropoxy)-N-methyl-4-nitrobenzamide
CID 82989302
methyl 2-(methylamino)-4-(5-methyl-2-nitrophenoxy)butanoate
CID 63040907
2-[(3-methoxy-4-nitrobenzoyl)amino]pent-4-enoic acid
CID 104783331
N-(1-chloropropan-2-yl)-3-methoxy-4-nitrobenzamide
CID 104784784
methyl 3-hydroxy-2-[(4-methyl-3-nitrobenzoyl)amino]propanoate
CID 43405847

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-azido-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate?
The IUPAC name of methyl (2S)-5-azido-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate (CID 171341626) is methyl (2S)-5-azido-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-5-azido-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-5-azido-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate is COC(=O)[C@H](CCCN=[N+]=[N-])NC(=O)c1ccc([N+](=O)[O-])c(OCC(F)(F)C(F)(F)F)c1.
What is the InChIKey of methyl (2S)-5-azido-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate?
The InChIKey is NGXFNVKBIAZFDK-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16F5N5O6/c1-31-14(28)10(3-2-6-23-25-22)24-13(27)9-4-5-11(26(29)30)12(7-9)32-8-15(17,18)16(19,20)21/h4-5,7,10H,2-3,6,8H2,1H3,(H,24,27)/t10-/m0/s1.
What are the key properties of methyl (2S)-5-azido-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate?
methyl (2S)-5-azido-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate has a molecular weight of 469.32 g/mol, XLogP of 3.53, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-azido-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate is sourced from PubChem (CID 171341626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).