benzyl N-[(2R,3S)-1-ethoxy-3-[(4-nitrophenyl)methyl]-2-propylpentyl]carbamate

C25H34N2O5 — CID 135004630

IUPACbenzyl N-[(2R,3S)-1-ethoxy-3-[(4-nitrophenyl)methyl]-2-propylpentyl]carbamate
SMILESCCC[C@@H](C(NC(=O)OCc1ccccc1)OCC)[C@@H](CC)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H34N2O5/c1-4-10-23(21(5-2)17-19-13-15-22(16-14-19)27(29)30)24(31-6-3)26-25(28)32-18-20-11-8-7-9-12-20/h7-9,11-16,21,23-24H,4-6,10,17-18H2,1-3H3,(H,26,28)/t21-,23+,24?/m0/s1
InChIKeyAFCXSPIXNMQSGX-AZIDCLHTSA-N
MW442.56 g/mol
LogP5.87
Rot. Bonds13

About benzyl N-[(2R,3S)-1-ethoxy-3-[(4-nitrophenyl)methyl]-2-propylpentyl]carbamate

benzyl N-[(2R,3S)-1-ethoxy-3-[(4-nitrophenyl)methyl]-2-propylpentyl]carbamate (PubChem CID 135004630) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is benzyl N-[(2R,3S)-1-ethoxy-3-[(4-nitrophenyl)methyl]-2-propylpentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R,3S)-1-ethoxy-3-[(4-nitrophenyl)methyl]-2-propylpentyl]carbamate
PubChem CID135004630
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Namebenzyl N-[(2R,3S)-1-ethoxy-3-[(4-nitrophenyl)methyl]-2-propylpentyl]carbamate
SMILESCCC[C@@H](C(NC(=O)OCc1ccccc1)OCC)[C@@H](CC)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H34N2O5/c1-4-10-23(21(5-2)17-19-13-15-22(16-14-19)27(29)30)24(31-6-3)26-25(28)32-18-20-11-8-7-9-12-20/h7-9,11-16,21,23-24H,4-6,10,17-18H2,1-3H3,(H,26,28)/t21-,23+,24?/m0/s1
InChIKeyAFCXSPIXNMQSGX-AZIDCLHTSA-N
XLogP5.87
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-nitrophenyl)methyl]-2,6-bis(phenylmethoxycarbonylamino)heptanedioic acid
CID 70378280
benzyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 126011117
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate
CID 70581994
benzyl N-[(R)-diethoxyphosphoryl-(4-nitrophenyl)methyl]carbamate
CID 101262306
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
(2S)-2-amino-3-(4-nitrophenyl)propanoic acid;benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-(4-nitrophenyl)propan-2-yl]carbamate
CID 160907290
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
benzyl N-[3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 90712690
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
(4-nitrophenyl)methyl N-(2-chloro-2-oxo-1-phenylethyl)carbamate
CID 88756555
ethyl (2R,3R)-3-chloro-4-ethoxy-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoate
CID 102252786

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3S)-1-ethoxy-3-[(4-nitrophenyl)methyl]-2-propylpentyl]carbamate?
The IUPAC name of benzyl N-[(2R,3S)-1-ethoxy-3-[(4-nitrophenyl)methyl]-2-propylpentyl]carbamate (CID 135004630) is benzyl N-[(2R,3S)-1-ethoxy-3-[(4-nitrophenyl)methyl]-2-propylpentyl]carbamate.
What is the SMILES notation for benzyl N-[(2R,3S)-1-ethoxy-3-[(4-nitrophenyl)methyl]-2-propylpentyl]carbamate?
The canonical SMILES for benzyl N-[(2R,3S)-1-ethoxy-3-[(4-nitrophenyl)methyl]-2-propylpentyl]carbamate is CCC[C@@H](C(NC(=O)OCc1ccccc1)OCC)[C@@H](CC)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of benzyl N-[(2R,3S)-1-ethoxy-3-[(4-nitrophenyl)methyl]-2-propylpentyl]carbamate?
The InChIKey is AFCXSPIXNMQSGX-AZIDCLHTSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-4-10-23(21(5-2)17-19-13-15-22(16-14-19)27(29)30)24(31-6-3)26-25(28)32-18-20-11-8-7-9-12-20/h7-9,11-16,21,23-24H,4-6,10,17-18H2,1-3H3,(H,26,28)/t21-,23+,24?/m0/s1.
What are the key properties of benzyl N-[(2R,3S)-1-ethoxy-3-[(4-nitrophenyl)methyl]-2-propylpentyl]carbamate?
benzyl N-[(2R,3S)-1-ethoxy-3-[(4-nitrophenyl)methyl]-2-propylpentyl]carbamate has a molecular weight of 442.56 g/mol, XLogP of 5.87, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R,3S)-1-ethoxy-3-[(4-nitrophenyl)methyl]-2-propylpentyl]carbamate is sourced from PubChem (CID 135004630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).