(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

C24H22N2O6 — CID 51905805

IUPAC(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1)OCc1ccccc1
InChIInChI=1S/C24H22N2O6/c27-23(31-16-20-11-13-21(14-12-20)26(29)30)22(15-18-7-3-1-4-8-18)25-24(28)32-17-19-9-5-2-6-10-19/h1-14,22H,15-17H2,(H,25,28)/t22-/m1/s1
InChIKeyUQMKSJHSHSCQBP-JOCHJYFZSA-N
MW434.45 g/mol
LogP4.18
Rot. Bonds9

About (4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 51905805) has the molecular formula C24H22N2O6 and a molecular weight of 434.45 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID51905805
Molecular FormulaC24H22N2O6
Molecular Weight434.45 g/mol
Exact Mass434.15
IUPAC Name(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1)OCc1ccccc1
InChIInChI=1S/C24H22N2O6/c27-23(31-16-20-11-13-21(14-12-20)26(29)30)22(15-18-7-3-1-4-8-18)25-24(28)32-17-19-9-5-2-6-10-19/h1-14,22H,15-17H2,(H,25,28)/t22-/m1/s1
InChIKeyUQMKSJHSHSCQBP-JOCHJYFZSA-N
XLogP4.18
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 126011117
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 124668789
3-[(4-nitrophenyl)methyl]-2,6-bis(phenylmethoxycarbonylamino)heptanedioic acid
CID 70378280
(4-nitrophenyl)methyl 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid
CID 44784119
(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
(2R)-2-[(3,5-dinitrophenyl)methoxycarbonylamino]-3-phenylpropanoic acid
CID 102509784
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate
CID 70581994
benzyl N-[(2S)-3-(4-nitrophenyl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
CID 2218066
benzyl N-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 44724372

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of (4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (CID 51905805) is (4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for (4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for (4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is O=C(N[C@H](Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1)OCc1ccccc1.
What is the InChIKey of (4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is UQMKSJHSHSCQBP-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H22N2O6/c27-23(31-16-20-11-13-21(14-12-20)26(29)30)22(15-18-7-3-1-4-8-18)25-24(28)32-17-19-9-5-2-6-10-19/h1-14,22H,15-17H2,(H,25,28)/t22-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 434.45 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 51905805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).