(4-nitrophenyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate

C22H26N2O7 — CID 133126627

IUPAC(4-nitrophenyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate
SMILESCC(OCc1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H26N2O7/c1-15(29-14-16-8-6-5-7-9-16)19(23-21(26)31-22(2,3)4)20(25)30-18-12-10-17(11-13-18)24(27)28/h5-13,15,19H,14H2,1-4H3,(H,23,26)/t15?,19-/m1/s1
InChIKeyNSZFIOJKHRFXHS-XCWJXAQQSA-N
MW430.46 g/mol
LogP4.00
Rot. Bonds8

About (4-nitrophenyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate

(4-nitrophenyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate (PubChem CID 133126627) has the molecular formula C22H26N2O7 and a molecular weight of 430.46 g/mol. Its IUPAC name is (4-nitrophenyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate.

Molecular Properties

Compound Name(4-nitrophenyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate
PubChem CID133126627
Molecular FormulaC22H26N2O7
Molecular Weight430.46 g/mol
Exact Mass430.17
IUPAC Name(4-nitrophenyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate
SMILESCC(OCc1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H26N2O7/c1-15(29-14-16-8-6-5-7-9-16)19(23-21(26)31-22(2,3)4)20(25)30-18-12-10-17(11-13-18)24(27)28/h5-13,15,19H,14H2,1-4H3,(H,23,26)/t15?,19-/m1/s1
InChIKeyNSZFIOJKHRFXHS-XCWJXAQQSA-N
XLogP4.00
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.00
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-nitrophenyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate with MolForge

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Related Compounds

[2-(3-nitrophenyl)-2-oxoethyl] (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate
CID 126340721
tert-butyl N-[(2S,3S)-1-amino-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7035922
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
tert-butyl N-(5,5-dimethyl-4-oxo-2-phenylmethoxyhexan-3-yl)carbamate
CID 165468060
tert-butyl N-(6-methyl-4-oxo-2-phenylmethoxyheptan-3-yl)carbamate
CID 165464974
tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate
CID 66953158
(4-nitrophenyl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylbutanoate
CID 101032628
(4-nitrophenyl) N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]carbamate
CID 10768323
2-(4-nitrophenoxy)carbonyloxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 142339580
tert-butyl N-[(2S,3R)-1-(benzylamino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7201499
tert-butyl N-[(2S,3R)-4-oxo-2-phenylmethoxyoct-7-yn-3-yl]carbamate
CID 165464970
tert-butyl N-[(2S,3R)-1-(4-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 2218191

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate?
The IUPAC name of (4-nitrophenyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate (CID 133126627) is (4-nitrophenyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate.
What is the SMILES notation for (4-nitrophenyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate?
The canonical SMILES for (4-nitrophenyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate is CC(OCc1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate?
The InChIKey is NSZFIOJKHRFXHS-XCWJXAQQSA-N. The full InChI is InChI=1S/C22H26N2O7/c1-15(29-14-16-8-6-5-7-9-16)19(23-21(26)31-22(2,3)4)20(25)30-18-12-10-17(11-13-18)24(27)28/h5-13,15,19H,14H2,1-4H3,(H,23,26)/t15?,19-/m1/s1.
What are the key properties of (4-nitrophenyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate?
(4-nitrophenyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate has a molecular weight of 430.46 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate is sourced from PubChem (CID 133126627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).