benzyl (2R)-2-azido-4-(butoxycarbonylamino)-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate

C29H30ClFN4O4 — CID 118280471

IUPACbenzyl (2R)-2-azido-4-(butoxycarbonylamino)-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate
SMILESCCCCOC(=O)NC(Cc1ccc(-c2cc(Cl)ccc2F)cc1)C[C@@H](N=[N+]=[N-])C(=O)OCc1ccccc1
InChIInChI=1S/C29H30ClFN4O4/c1-2-3-15-38-29(37)33-24(18-27(34-35-32)28(36)39-19-21-7-5-4-6-8-21)16-20-9-11-22(12-10-20)25-17-23(30)13-14-26(25)31/h4-14,17,24,27H,2-3,15-16,18-19H2,1H3,(H,33,37)/t24?,27-/m1/s1
InChIKeyFNUKLUVJVSKMKZ-LFHRXCRSSA-N
MW553.03 g/mol
LogP7.40
Rot. Bonds13

About benzyl (2R)-2-azido-4-(butoxycarbonylamino)-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate

benzyl (2R)-2-azido-4-(butoxycarbonylamino)-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate (PubChem CID 118280471) has the molecular formula C29H30ClFN4O4 and a molecular weight of 553.03 g/mol. Its IUPAC name is benzyl (2R)-2-azido-4-(butoxycarbonylamino)-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-azido-4-(butoxycarbonylamino)-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate
PubChem CID118280471
Molecular FormulaC29H30ClFN4O4
Molecular Weight553.03 g/mol
Exact Mass552.19
IUPAC Namebenzyl (2R)-2-azido-4-(butoxycarbonylamino)-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate
SMILESCCCCOC(=O)NC(Cc1ccc(-c2cc(Cl)ccc2F)cc1)C[C@@H](N=[N+]=[N-])C(=O)OCc1ccccc1
InChIInChI=1S/C29H30ClFN4O4/c1-2-3-15-38-29(37)33-24(18-27(34-35-32)28(36)39-19-21-7-5-4-6-8-21)16-20-9-11-22(12-10-20)25-17-23(30)13-14-26(25)31/h4-14,17,24,27H,2-3,15-16,18-19H2,1H3,(H,33,37)/t24?,27-/m1/s1
InChIKeyFNUKLUVJVSKMKZ-LFHRXCRSSA-N
XLogP7.40
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.03
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-azido-4-(butoxycarbonylamino)-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate?
The IUPAC name of benzyl (2R)-2-azido-4-(butoxycarbonylamino)-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate (CID 118280471) is benzyl (2R)-2-azido-4-(butoxycarbonylamino)-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate.
What is the SMILES notation for benzyl (2R)-2-azido-4-(butoxycarbonylamino)-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate?
The canonical SMILES for benzyl (2R)-2-azido-4-(butoxycarbonylamino)-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate is CCCCOC(=O)NC(Cc1ccc(-c2cc(Cl)ccc2F)cc1)C[C@@H](N=[N+]=[N-])C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-azido-4-(butoxycarbonylamino)-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate?
The InChIKey is FNUKLUVJVSKMKZ-LFHRXCRSSA-N. The full InChI is InChI=1S/C29H30ClFN4O4/c1-2-3-15-38-29(37)33-24(18-27(34-35-32)28(36)39-19-21-7-5-4-6-8-21)16-20-9-11-22(12-10-20)25-17-23(30)13-14-26(25)31/h4-14,17,24,27H,2-3,15-16,18-19H2,1H3,(H,33,37)/t24?,27-/m1/s1.
What are the key properties of benzyl (2R)-2-azido-4-(butoxycarbonylamino)-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate?
benzyl (2R)-2-azido-4-(butoxycarbonylamino)-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate has a molecular weight of 553.03 g/mol, XLogP of 7.40, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-azido-4-(butoxycarbonylamino)-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate is sourced from PubChem (CID 118280471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).