tert-butyl (2S)-3-[5-(hydroxymethyl)-4-(methoxymethoxy)-2-nitrophenyl]-2-(tritylamino)propanoate

C35H38N2O7 — CID 90229620

IUPACtert-butyl (2S)-3-[5-(hydroxymethyl)-4-(methoxymethoxy)-2-nitrophenyl]-2-(tritylamino)propanoate
SMILESCOCOc1cc([N+](=O)[O-])c(C[C@H](NC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)OC(C)(C)C)cc1CO
InChIInChI=1S/C35H38N2O7/c1-34(2,3)44-33(39)30(21-25-20-26(23-38)32(43-24-42-4)22-31(25)37(40)41)36-35(27-14-8-5-9-15-27,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-20,22,30,36,38H,21,23-24H2,1-4H3/t30-/m0/s1
InChIKeyIAKROLNMBDUORU-PMERELPUSA-N
MW598.70 g/mol
LogP5.90
Rot. Bonds13

About tert-butyl (2S)-3-[5-(hydroxymethyl)-4-(methoxymethoxy)-2-nitrophenyl]-2-(tritylamino)propanoate

tert-butyl (2S)-3-[5-(hydroxymethyl)-4-(methoxymethoxy)-2-nitrophenyl]-2-(tritylamino)propanoate (PubChem CID 90229620) has the molecular formula C35H38N2O7 and a molecular weight of 598.70 g/mol. Its IUPAC name is tert-butyl (2S)-3-[5-(hydroxymethyl)-4-(methoxymethoxy)-2-nitrophenyl]-2-(tritylamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[5-(hydroxymethyl)-4-(methoxymethoxy)-2-nitrophenyl]-2-(tritylamino)propanoate
PubChem CID90229620
Molecular FormulaC35H38N2O7
Molecular Weight598.70 g/mol
Exact Mass598.27
IUPAC Nametert-butyl (2S)-3-[5-(hydroxymethyl)-4-(methoxymethoxy)-2-nitrophenyl]-2-(tritylamino)propanoate
SMILESCOCOc1cc([N+](=O)[O-])c(C[C@H](NC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)OC(C)(C)C)cc1CO
InChIInChI=1S/C35H38N2O7/c1-34(2,3)44-33(39)30(21-25-20-26(23-38)32(43-24-42-4)22-31(25)37(40)41)36-35(27-14-8-5-9-15-27,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-20,22,30,36,38H,21,23-24H2,1-4H3/t30-/m0/s1
InChIKeyIAKROLNMBDUORU-PMERELPUSA-N
XLogP5.90
TPSA120.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

(2S)-2-[[5-(hydroxymethyl)-4-(methoxymethoxy)-2-nitrophenyl]methyl]-3,3-dimethyl-2-(tritylamino)butanoic acid
CID 90229624
tert-butyl (2S)-3-anilino-2-(tritylamino)propanoate
CID 68992813
ditert-butyl (4R)-2-(3-hydroxypropyl)-4-(tritylamino)pentanedioate
CID 90354025
methyl (2S)-3-[[2-(methoxymethoxy)phenyl]methoxy]-2-(tritylamino)propanoate
CID 67998750
methyl (2S)-3-[(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)oxy]-2-(tritylamino)propanoate
CID 166124418
ditert-butyl (2S,4S)-2-butyl-4-(tritylamino)pentanedioate
CID 90367502
tert-butyl 2-[(2-nitrophenyl)methylamino]butanoate
CID 142068924
methyl (2S)-3-(1-bromoisoquinolin-4-yl)-2-(tritylamino)propanoate
CID 147964837
ditert-butyl 2-(3-(19F)fluoropropyl)-4-(tritylamino)pentanedioate
CID 71468936
(2S,4S)-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(tritylamino)heptanoic acid
CID 71002744
ditert-butyl (2S,4S)-2-(3-fluoropropyl)-4-(tritylamino)pentanedioate
CID 71469051
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitro-5-phenylmethoxyphenyl)propanoic acid
CID 10251323

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[5-(hydroxymethyl)-4-(methoxymethoxy)-2-nitrophenyl]-2-(tritylamino)propanoate?
The IUPAC name of tert-butyl (2S)-3-[5-(hydroxymethyl)-4-(methoxymethoxy)-2-nitrophenyl]-2-(tritylamino)propanoate (CID 90229620) is tert-butyl (2S)-3-[5-(hydroxymethyl)-4-(methoxymethoxy)-2-nitrophenyl]-2-(tritylamino)propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[5-(hydroxymethyl)-4-(methoxymethoxy)-2-nitrophenyl]-2-(tritylamino)propanoate?
The canonical SMILES for tert-butyl (2S)-3-[5-(hydroxymethyl)-4-(methoxymethoxy)-2-nitrophenyl]-2-(tritylamino)propanoate is COCOc1cc([N+](=O)[O-])c(C[C@H](NC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)OC(C)(C)C)cc1CO.
What is the InChIKey of tert-butyl (2S)-3-[5-(hydroxymethyl)-4-(methoxymethoxy)-2-nitrophenyl]-2-(tritylamino)propanoate?
The InChIKey is IAKROLNMBDUORU-PMERELPUSA-N. The full InChI is InChI=1S/C35H38N2O7/c1-34(2,3)44-33(39)30(21-25-20-26(23-38)32(43-24-42-4)22-31(25)37(40)41)36-35(27-14-8-5-9-15-27,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-20,22,30,36,38H,21,23-24H2,1-4H3/t30-/m0/s1.
What are the key properties of tert-butyl (2S)-3-[5-(hydroxymethyl)-4-(methoxymethoxy)-2-nitrophenyl]-2-(tritylamino)propanoate?
tert-butyl (2S)-3-[5-(hydroxymethyl)-4-(methoxymethoxy)-2-nitrophenyl]-2-(tritylamino)propanoate has a molecular weight of 598.70 g/mol, XLogP of 5.90, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[5-(hydroxymethyl)-4-(methoxymethoxy)-2-nitrophenyl]-2-(tritylamino)propanoate is sourced from PubChem (CID 90229620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).