benzyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C29H32ClFN2O4 — CID 118261031

IUPACbenzyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)C[C@@H](N)C(=O)OCc1ccccc1
InChIInChI=1S/C29H32ClFN2O4/c1-29(2,3)37-28(35)33-23(17-26(32)27(34)36-18-20-7-5-4-6-8-20)15-19-9-11-21(12-10-19)24-16-22(30)13-14-25(24)31/h4-14,16,23,26H,15,17-18,32H2,1-3H3,(H,33,35)/t23-,26-/m1/s1
InChIKeyPXPGNNOXBKPQRZ-ZEQKJWHPSA-N
MW527.04 g/mol
LogP6.04
Rot. Bonds9

About benzyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

benzyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 118261031) has the molecular formula C29H32ClFN2O4 and a molecular weight of 527.04 g/mol. Its IUPAC name is benzyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Namebenzyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID118261031
Molecular FormulaC29H32ClFN2O4
Molecular Weight527.04 g/mol
Exact Mass526.20
IUPAC Namebenzyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)C[C@@H](N)C(=O)OCc1ccccc1
InChIInChI=1S/C29H32ClFN2O4/c1-29(2,3)37-28(35)33-23(17-26(32)27(34)36-18-20-7-5-4-6-8-20)15-19-9-11-21(12-10-19)24-16-22(30)13-14-25(24)31/h4-14,16,23,26H,15,17-18,32H2,1-3H3,(H,33,35)/t23-,26-/m1/s1
InChIKeyPXPGNNOXBKPQRZ-ZEQKJWHPSA-N
XLogP6.04
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.04
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of benzyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 118261031) is benzyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for benzyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for benzyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC(C)(C)OC(=O)N[C@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)C[C@@H](N)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is PXPGNNOXBKPQRZ-ZEQKJWHPSA-N. The full InChI is InChI=1S/C29H32ClFN2O4/c1-29(2,3)37-28(35)33-23(17-26(32)27(34)36-18-20-7-5-4-6-8-20)15-19-9-11-21(12-10-19)24-16-22(30)13-14-25(24)31/h4-14,16,23,26H,15,17-18,32H2,1-3H3,(H,33,35)/t23-,26-/m1/s1.
What are the key properties of benzyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
benzyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 527.04 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 118261031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).