(2S)-3-[(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)oxy]-2-(tritylamino)propanoic acid

C29H22F2N2O7 — CID 175821817

IUPAC(2S)-3-[(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)oxy]-2-(tritylamino)propanoic acid
SMILESO=C(O)[C@H](COc1cc2c(cc1[N+](=O)[O-])OC(F)(F)O2)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H22F2N2O7/c30-29(31)39-25-16-23(33(36)37)24(17-26(25)40-29)38-18-22(27(34)35)32-28(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-17,22,32H,18H2,(H,34,35)/t22-/m0/s1
InChIKeyCHJYJDZVQMVYFL-QFIPXVFZSA-N
MW548.50 g/mol
LogP5.33
Rot. Bonds10

About (2S)-3-[(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)oxy]-2-(tritylamino)propanoic acid

(2S)-3-[(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)oxy]-2-(tritylamino)propanoic acid (PubChem CID 175821817) has the molecular formula C29H22F2N2O7 and a molecular weight of 548.50 g/mol. Its IUPAC name is (2S)-3-[(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)oxy]-2-(tritylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)oxy]-2-(tritylamino)propanoic acid
PubChem CID175821817
Molecular FormulaC29H22F2N2O7
Molecular Weight548.50 g/mol
Exact Mass548.14
IUPAC Name(2S)-3-[(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)oxy]-2-(tritylamino)propanoic acid
SMILESO=C(O)[C@H](COc1cc2c(cc1[N+](=O)[O-])OC(F)(F)O2)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H22F2N2O7/c30-29(31)39-25-16-23(33(36)37)24(17-26(25)40-29)38-18-22(27(34)35)32-28(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-17,22,32H,18H2,(H,34,35)/t22-/m0/s1
InChIKeyCHJYJDZVQMVYFL-QFIPXVFZSA-N
XLogP5.33
TPSA120.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.50
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-[(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)oxy]-2-(tritylamino)propanoate
CID 166124418
(2S)-2-formamido-3-(2-nitrophenoxy)propanoic acid
CID 134353759
(2S)-3-[8-[(3-nitro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid
CID 146583443
3-(5-methoxy-2-nitrophenoxy)-2-(propylamino)propanoic acid
CID 102703592
ethyl 3-phenoxy-2-(tritylamino)propanoate
CID 22961284
methyl 3-(3-fluorophenoxy)-2-(tritylamino)propanoate
CID 118862708
tert-butyl (2S)-3-[5-(hydroxymethyl)-4-(methoxymethoxy)-2-nitrophenyl]-2-(tritylamino)propanoate
CID 90229620
2-(cyclopropylamino)-3-(5-methoxy-2-nitrophenoxy)propanoic acid
CID 102703444
3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(cyclopropylamino)propanoic acid
CID 103484038
(2S)-3-(5-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67076714
(2R)-4-methoxy-2-(tritylamino)butanoic acid
CID 51341708
3-(3-amino-2-methyl-3-oxopropoxy)-4-nitrobenzoic acid
CID 55041397

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)oxy]-2-(tritylamino)propanoic acid?
The IUPAC name of (2S)-3-[(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)oxy]-2-(tritylamino)propanoic acid (CID 175821817) is (2S)-3-[(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)oxy]-2-(tritylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)oxy]-2-(tritylamino)propanoic acid?
The canonical SMILES for (2S)-3-[(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)oxy]-2-(tritylamino)propanoic acid is O=C(O)[C@H](COc1cc2c(cc1[N+](=O)[O-])OC(F)(F)O2)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-3-[(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)oxy]-2-(tritylamino)propanoic acid?
The InChIKey is CHJYJDZVQMVYFL-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H22F2N2O7/c30-29(31)39-25-16-23(33(36)37)24(17-26(25)40-29)38-18-22(27(34)35)32-28(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-17,22,32H,18H2,(H,34,35)/t22-/m0/s1.
What are the key properties of (2S)-3-[(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)oxy]-2-(tritylamino)propanoic acid?
(2S)-3-[(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)oxy]-2-(tritylamino)propanoic acid has a molecular weight of 548.50 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)oxy]-2-(tritylamino)propanoic acid is sourced from PubChem (CID 175821817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).