(2S)-2-[[5-(hydroxymethyl)-4-(methoxymethoxy)-2-nitrophenyl]methyl]-3,3-dimethyl-2-(tritylamino)butanoic acid

C35H38N2O7 — CID 90229624

IUPAC(2S)-2-[[5-(hydroxymethyl)-4-(methoxymethoxy)-2-nitrophenyl]methyl]-3,3-dimethyl-2-(tritylamino)butanoic acid
SMILESCOCOc1cc([N+](=O)[O-])c(C[C@@](NC(c2ccccc2)(c2ccccc2)c2ccccc2)(C(=O)O)C(C)(C)C)cc1CO
InChIInChI=1S/C35H38N2O7/c1-33(2,3)34(32(39)40,22-25-20-26(23-38)31(44-24-43-4)21-30(25)37(41)42)36-35(27-14-8-5-9-15-27,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-21,36,38H,22-24H2,1-4H3,(H,39,40)/t34-/m1/s1
InChIKeyNPYMFKOGJNUCHM-UUWRZZSWSA-N
MW598.70 g/mol
LogP6.06
Rot. Bonds13

About (2S)-2-[[5-(hydroxymethyl)-4-(methoxymethoxy)-2-nitrophenyl]methyl]-3,3-dimethyl-2-(tritylamino)butanoic acid

(2S)-2-[[5-(hydroxymethyl)-4-(methoxymethoxy)-2-nitrophenyl]methyl]-3,3-dimethyl-2-(tritylamino)butanoic acid (PubChem CID 90229624) has the molecular formula C35H38N2O7 and a molecular weight of 598.70 g/mol. Its IUPAC name is (2S)-2-[[5-(hydroxymethyl)-4-(methoxymethoxy)-2-nitrophenyl]methyl]-3,3-dimethyl-2-(tritylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-(hydroxymethyl)-4-(methoxymethoxy)-2-nitrophenyl]methyl]-3,3-dimethyl-2-(tritylamino)butanoic acid
PubChem CID90229624
Molecular FormulaC35H38N2O7
Molecular Weight598.70 g/mol
Exact Mass598.27
IUPAC Name(2S)-2-[[5-(hydroxymethyl)-4-(methoxymethoxy)-2-nitrophenyl]methyl]-3,3-dimethyl-2-(tritylamino)butanoic acid
SMILESCOCOc1cc([N+](=O)[O-])c(C[C@@](NC(c2ccccc2)(c2ccccc2)c2ccccc2)(C(=O)O)C(C)(C)C)cc1CO
InChIInChI=1S/C35H38N2O7/c1-33(2,3)34(32(39)40,22-25-20-26(23-38)31(44-24-43-4)21-30(25)37(41)42)36-35(27-14-8-5-9-15-27,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-21,36,38H,22-24H2,1-4H3,(H,39,40)/t34-/m1/s1
InChIKeyNPYMFKOGJNUCHM-UUWRZZSWSA-N
XLogP6.06
TPSA131.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

tert-butyl (2S)-3-[5-(hydroxymethyl)-4-(methoxymethoxy)-2-nitrophenyl]-2-(tritylamino)propanoate
CID 90229620
2-(5-ethoxy-2-nitrophenyl)-2-phenylpropanoic acid
CID 68575665
3-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methyl-2-phenylpropanoic acid
CID 120700763
[4-hydroxy-3-(methoxymethoxy)-5-nitrophenyl]-(2-nitrophenyl)methanone
CID 10593813
[5-(hydroxymethyl)-2,4-dinitrophenyl]methanol
CID 3316930
4-[4-(hydroxymethyl)-2-methoxy-5-nitroanilino]butanoic acid
CID 154627504
(4-ethoxy-5-methoxy-2-nitrophenyl)methanol
CID 43311689
2-(diethylamino)-2-methyl-3-(2-nitrophenyl)propanoic acid
CID 84752461
N-(2-methoxyethoxy)-2-nitroaniline
CID 118026256
(2R)-2-hydroxy-2-(4-methoxycarbonyl-2-nitrophenyl)-2-phenylacetic acid
CID 101356543
methyl (E)-3-[4-(methoxymethoxy)-3-nitrophenyl]prop-2-enoate
CID 19801836
1-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-2-phenylpropan-1-one
CID 11045278

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(hydroxymethyl)-4-(methoxymethoxy)-2-nitrophenyl]methyl]-3,3-dimethyl-2-(tritylamino)butanoic acid?
The IUPAC name of (2S)-2-[[5-(hydroxymethyl)-4-(methoxymethoxy)-2-nitrophenyl]methyl]-3,3-dimethyl-2-(tritylamino)butanoic acid (CID 90229624) is (2S)-2-[[5-(hydroxymethyl)-4-(methoxymethoxy)-2-nitrophenyl]methyl]-3,3-dimethyl-2-(tritylamino)butanoic acid.
What is the SMILES notation for (2S)-2-[[5-(hydroxymethyl)-4-(methoxymethoxy)-2-nitrophenyl]methyl]-3,3-dimethyl-2-(tritylamino)butanoic acid?
The canonical SMILES for (2S)-2-[[5-(hydroxymethyl)-4-(methoxymethoxy)-2-nitrophenyl]methyl]-3,3-dimethyl-2-(tritylamino)butanoic acid is COCOc1cc([N+](=O)[O-])c(C[C@@](NC(c2ccccc2)(c2ccccc2)c2ccccc2)(C(=O)O)C(C)(C)C)cc1CO.
What is the InChIKey of (2S)-2-[[5-(hydroxymethyl)-4-(methoxymethoxy)-2-nitrophenyl]methyl]-3,3-dimethyl-2-(tritylamino)butanoic acid?
The InChIKey is NPYMFKOGJNUCHM-UUWRZZSWSA-N. The full InChI is InChI=1S/C35H38N2O7/c1-33(2,3)34(32(39)40,22-25-20-26(23-38)31(44-24-43-4)21-30(25)37(41)42)36-35(27-14-8-5-9-15-27,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-21,36,38H,22-24H2,1-4H3,(H,39,40)/t34-/m1/s1.
What are the key properties of (2S)-2-[[5-(hydroxymethyl)-4-(methoxymethoxy)-2-nitrophenyl]methyl]-3,3-dimethyl-2-(tritylamino)butanoic acid?
(2S)-2-[[5-(hydroxymethyl)-4-(methoxymethoxy)-2-nitrophenyl]methyl]-3,3-dimethyl-2-(tritylamino)butanoic acid has a molecular weight of 598.70 g/mol, XLogP of 6.06, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(hydroxymethyl)-4-(methoxymethoxy)-2-nitrophenyl]methyl]-3,3-dimethyl-2-(tritylamino)butanoic acid is sourced from PubChem (CID 90229624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).