(4-nitrophenyl)methyl (2R)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoate

C28H30N2O7 — CID 95048951

IUPAC(4-nitrophenyl)methyl (2R)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoate
SMILESCC(C)(C)N(C(=O)OCc1ccccc1)[C@H](Cc1ccc(O)cc1)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H30N2O7/c1-28(2,3)29(27(33)37-19-21-7-5-4-6-8-21)25(17-20-11-15-24(31)16-12-20)26(32)36-18-22-9-13-23(14-10-22)30(34)35/h4-16,25,31H,17-19H2,1-3H3/t25-/m1/s1
InChIKeyQQVHIIKQSAHFLH-RUZDIDTESA-N
MW506.56 g/mol
LogP5.39
Rot. Bonds9

About (4-nitrophenyl)methyl (2R)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoate

(4-nitrophenyl)methyl (2R)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 95048951) has the molecular formula C28H30N2O7 and a molecular weight of 506.56 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2R)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2R)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID95048951
Molecular FormulaC28H30N2O7
Molecular Weight506.56 g/mol
Exact Mass506.21
IUPAC Name(4-nitrophenyl)methyl (2R)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoate
SMILESCC(C)(C)N(C(=O)OCc1ccccc1)[C@H](Cc1ccc(O)cc1)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H30N2O7/c1-28(2,3)29(27(33)37-19-21-7-5-4-6-8-21)25(17-20-11-15-24(31)16-12-20)26(32)36-18-22-9-13-23(14-10-22)30(34)35/h4-16,25,31H,17-19H2,1-3H3/t25-/m1/s1
InChIKeyQQVHIIKQSAHFLH-RUZDIDTESA-N
XLogP5.39
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 55.39
H-Bond Donors ≤ 51
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'}

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Related Compounds

(2R)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-hydroxypropanoic acid
CID 69435084
benzyl N-methyl-N-(4-nitrophenyl)carbamate
CID 102148526
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 118678929
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
benzyl N-acetyl-N-[4-amino-2,2-difluoro-3-hydroxy-5-(4-nitrophenyl)pentyl]carbamate
CID 150385913
benzyl (2S)-2-[[(2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 99658366
benzyl 2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]-methylamino]acetate
CID 142058223
benzyl (2S)-2-[[(2R)-2-amino-2-methyl-3-(4-nitrophenyl)propanoyl]amino]propanoate
CID 10992642
benzyl (2S)-2-[[(2S)-2-amino-2-methyl-3-(4-nitrophenyl)propanoyl]amino]propanoate
CID 101107060
(E)-but-2-enedioic acid;(4-nitrophenyl)methyl (2S)-2-amino-3-(2-methylphenyl)propanoate
CID 22793921
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
benzyl (2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate
CID 54561590

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2R)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of (4-nitrophenyl)methyl (2R)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoate (CID 95048951) is (4-nitrophenyl)methyl (2R)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for (4-nitrophenyl)methyl (2R)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for (4-nitrophenyl)methyl (2R)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoate is CC(C)(C)N(C(=O)OCc1ccccc1)[C@H](Cc1ccc(O)cc1)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2R)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is QQVHIIKQSAHFLH-RUZDIDTESA-N. The full InChI is InChI=1S/C28H30N2O7/c1-28(2,3)29(27(33)37-19-21-7-5-4-6-8-21)25(17-20-11-15-24(31)16-12-20)26(32)36-18-22-9-13-23(14-10-22)30(34)35/h4-16,25,31H,17-19H2,1-3H3/t25-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (2R)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoate?
(4-nitrophenyl)methyl (2R)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 506.56 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2R)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 95048951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).