(2S,4R)-2-[3-(4-nitrophenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioic acid

C33H32N2O9S — CID 89120259

IUPAC(2S,4R)-2-[3-(4-nitrophenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioic acid
SMILESO=C(O)[C@@H](CCCOS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C[C@@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C33H32N2O9S/c36-31(37)24(11-10-22-44-45(42,43)29-20-18-28(19-21-29)35(40)41)23-30(32(38)39)34-33(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-9,12-21,24,30,34H,10-11,22-23H2,(H,36,37)(H,38,39)/t24-,30+/m0/s1
InChIKeyXVMAETPQTDDSHI-QABMSTFYSA-N
MW632.69 g/mol
LogP5.21
Rot. Bonds16

About (2S,4R)-2-[3-(4-nitrophenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioic acid

(2S,4R)-2-[3-(4-nitrophenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioic acid (PubChem CID 89120259) has the molecular formula C33H32N2O9S and a molecular weight of 632.69 g/mol. Its IUPAC name is (2S,4R)-2-[3-(4-nitrophenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S,4R)-2-[3-(4-nitrophenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioic acid
PubChem CID89120259
Molecular FormulaC33H32N2O9S
Molecular Weight632.69 g/mol
Exact Mass632.18
IUPAC Name(2S,4R)-2-[3-(4-nitrophenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioic acid
SMILESO=C(O)[C@@H](CCCOS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C[C@@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C33H32N2O9S/c36-31(37)24(11-10-22-44-45(42,43)29-20-18-28(19-21-29)35(40)41)23-30(32(38)39)34-33(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-9,12-21,24,30,34H,10-11,22-23H2,(H,36,37)(H,38,39)/t24-,30+/m0/s1
InChIKeyXVMAETPQTDDSHI-QABMSTFYSA-N
XLogP5.21
TPSA173.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.69
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl 2-[3-(4-phenylphenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioate
CID 78077921
(2S,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(tritylamino)pentanedioic acid
CID 70941521
ditert-butyl (2S,4S)-2-(3-naphthalen-1-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate
CID 71468534
4-chloropentyl 4-nitrobenzenesulfonate
CID 121221877
2-hydroxyethyl 4-nitrobenzenesulfonate
CID 87287801
4-methylpent-4-enyl 4-nitrobenzenesulfonate
CID 131850679
(2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]-4-oxo-4-(tritylamino)butanoic acid
CID 16664543
1-O-[(E)-but-2-en-2-yl] 5-O-tert-butyl (2S,4S)-2-(3-quinolin-8-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate
CID 89136383
(2-methyl-4-phenylmethoxybutyl) 4-nitrobenzenesulfonate
CID 138560276
tert-butyl (2R)-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-2-(tritylamino)propanoate
CID 124597074
3-thiocyanatopropyl 4-nitrobenzenesulfonate
CID 102233867
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethyl 4-nitrobenzenesulfonate
CID 88912548

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[3-(4-nitrophenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioic acid?
The IUPAC name of (2S,4R)-2-[3-(4-nitrophenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioic acid (CID 89120259) is (2S,4R)-2-[3-(4-nitrophenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioic acid.
What is the SMILES notation for (2S,4R)-2-[3-(4-nitrophenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioic acid?
The canonical SMILES for (2S,4R)-2-[3-(4-nitrophenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioic acid is O=C(O)[C@@H](CCCOS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C[C@@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of (2S,4R)-2-[3-(4-nitrophenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioic acid?
The InChIKey is XVMAETPQTDDSHI-QABMSTFYSA-N. The full InChI is InChI=1S/C33H32N2O9S/c36-31(37)24(11-10-22-44-45(42,43)29-20-18-28(19-21-29)35(40)41)23-30(32(38)39)34-33(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-9,12-21,24,30,34H,10-11,22-23H2,(H,36,37)(H,38,39)/t24-,30+/m0/s1.
What are the key properties of (2S,4R)-2-[3-(4-nitrophenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioic acid?
(2S,4R)-2-[3-(4-nitrophenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioic acid has a molecular weight of 632.69 g/mol, XLogP of 5.21, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[3-(4-nitrophenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioic acid is sourced from PubChem (CID 89120259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).