2-(difluoromethyl)-2,5-bis[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid

C22H22F2N4O10 — CID 71449794

IUPAC2-(difluoromethyl)-2,5-bis[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
SMILESO=C(NCCCC(NC(=O)OCc1ccc([N+](=O)[O-])cc1)(C(=O)O)C(F)F)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H22F2N4O10/c23-18(24)22(19(29)30,26-21(32)38-13-15-4-8-17(9-5-15)28(35)36)10-1-11-25-20(31)37-12-14-2-6-16(7-3-14)27(33)34/h2-9,18H,1,10-13H2,(H,25,31)(H,26,32)(H,29,30)
InChIKeyYHENFYACUSZRQO-UHFFFAOYSA-N
MW540.43 g/mol
LogP3.52
Rot. Bonds13

About 2-(difluoromethyl)-2,5-bis[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid

2-(difluoromethyl)-2,5-bis[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid (PubChem CID 71449794) has the molecular formula C22H22F2N4O10 and a molecular weight of 540.43 g/mol. Its IUPAC name is 2-(difluoromethyl)-2,5-bis[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name2-(difluoromethyl)-2,5-bis[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
PubChem CID71449794
Molecular FormulaC22H22F2N4O10
Molecular Weight540.43 g/mol
Exact Mass540.13
IUPAC Name2-(difluoromethyl)-2,5-bis[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
SMILESO=C(NCCCC(NC(=O)OCc1ccc([N+](=O)[O-])cc1)(C(=O)O)C(F)F)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H22F2N4O10/c23-18(24)22(19(29)30,26-21(32)38-13-15-4-8-17(9-5-15)28(35)36)10-1-11-25-20(31)37-12-14-2-6-16(7-3-14)27(33)34/h2-9,18H,1,10-13H2,(H,25,31)(H,26,32)(H,29,30)
InChIKeyYHENFYACUSZRQO-UHFFFAOYSA-N
XLogP3.52
TPSA200.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.43
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
CID 139627176
(4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate
CID 3017625
(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 124668789
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 15159712
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016
(4-nitrophenyl)methyl N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoylamino]propyl]carbamate
CID 139647391
(4-nitrophenyl)methyl N-(6-phosphonooxyhexyl)carbamate
CID 66606031
(4-nitrophenyl)methyl N-(3-thiophen-2-ylpropyl)carbamate
CID 70512466
benzyl N-(4-nitroanilino)carbamate
CID 101274161
(2R)-2-methyl-3-[(4-nitrophenyl)methoxycarbonylamino]propanethioic S-acid
CID 88718292
(2S)-1-[2-amino-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 10342175

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-2,5-bis[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid?
The IUPAC name of 2-(difluoromethyl)-2,5-bis[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid (CID 71449794) is 2-(difluoromethyl)-2,5-bis[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid.
What is the SMILES notation for 2-(difluoromethyl)-2,5-bis[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid?
The canonical SMILES for 2-(difluoromethyl)-2,5-bis[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid is O=C(NCCCC(NC(=O)OCc1ccc([N+](=O)[O-])cc1)(C(=O)O)C(F)F)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(difluoromethyl)-2,5-bis[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid?
The InChIKey is YHENFYACUSZRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O10/c23-18(24)22(19(29)30,26-21(32)38-13-15-4-8-17(9-5-15)28(35)36)10-1-11-25-20(31)37-12-14-2-6-16(7-3-14)27(33)34/h2-9,18H,1,10-13H2,(H,25,31)(H,26,32)(H,29,30).
What are the key properties of 2-(difluoromethyl)-2,5-bis[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid?
2-(difluoromethyl)-2,5-bis[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid has a molecular weight of 540.43 g/mol, XLogP of 3.52, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-2,5-bis[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid is sourced from PubChem (CID 71449794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).