tert-butyl 2-[amino(phenyl)methyl]-3-hydroxy-4-nitrobutanoate

C15H22N2O5 — CID 57083183

IUPACtert-butyl 2-[amino(phenyl)methyl]-3-hydroxy-4-nitrobutanoate
SMILESCC(C)(C)OC(=O)C(C(O)C[N+](=O)[O-])C(N)c1ccccc1
InChIInChI=1S/C15H22N2O5/c1-15(2,3)22-14(19)12(11(18)9-17(20)21)13(16)10-7-5-4-6-8-10/h4-8,11-13,18H,9,16H2,1-3H3
InChIKeyCDNMEMXJNFUXSF-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.28
Rot. Bonds6

About tert-butyl 2-[amino(phenyl)methyl]-3-hydroxy-4-nitrobutanoate

tert-butyl 2-[amino(phenyl)methyl]-3-hydroxy-4-nitrobutanoate (PubChem CID 57083183) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is tert-butyl 2-[amino(phenyl)methyl]-3-hydroxy-4-nitrobutanoate.

Molecular Properties

Compound Nametert-butyl 2-[amino(phenyl)methyl]-3-hydroxy-4-nitrobutanoate
PubChem CID57083183
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Nametert-butyl 2-[amino(phenyl)methyl]-3-hydroxy-4-nitrobutanoate
SMILESCC(C)(C)OC(=O)C(C(O)C[N+](=O)[O-])C(N)c1ccccc1
InChIInChI=1S/C15H22N2O5/c1-15(2,3)22-14(19)12(11(18)9-17(20)21)13(16)10-7-5-4-6-8-10/h4-8,11-13,18H,9,16H2,1-3H3
InChIKeyCDNMEMXJNFUXSF-UHFFFAOYSA-N
XLogP1.28
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101370925
tert-butyl N-[(2R,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]carbamate
CID 86755418
(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid
CID 122198711
2-[amino-(4-nitrophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 53445049
tert-butyl 3-methyl-2-phenylpentanoate
CID 63896641
(3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one
CID 11858941
diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1-phenylethyl)propanedioate
CID 11418836
tert-butyl 3-chloro-3-oxo-2-phenylpropanoate
CID 20529658
tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 571985
4-O-tert-butyl 1-O-methyl 2-amino-3-phenylbutanedioate
CID 78069765
tert-butyl (2S,3S,5R)-2-[amino(phenyl)methyl]-3-hydroxy-5-[5-(4-oxobutyl)-1H-imidazol-2-yl]-6-phenylhexanoate
CID 87985098
dimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101350420

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[amino(phenyl)methyl]-3-hydroxy-4-nitrobutanoate?
The IUPAC name of tert-butyl 2-[amino(phenyl)methyl]-3-hydroxy-4-nitrobutanoate (CID 57083183) is tert-butyl 2-[amino(phenyl)methyl]-3-hydroxy-4-nitrobutanoate.
What is the SMILES notation for tert-butyl 2-[amino(phenyl)methyl]-3-hydroxy-4-nitrobutanoate?
The canonical SMILES for tert-butyl 2-[amino(phenyl)methyl]-3-hydroxy-4-nitrobutanoate is CC(C)(C)OC(=O)C(C(O)C[N+](=O)[O-])C(N)c1ccccc1.
What is the InChIKey of tert-butyl 2-[amino(phenyl)methyl]-3-hydroxy-4-nitrobutanoate?
The InChIKey is CDNMEMXJNFUXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-15(2,3)22-14(19)12(11(18)9-17(20)21)13(16)10-7-5-4-6-8-10/h4-8,11-13,18H,9,16H2,1-3H3.
What are the key properties of tert-butyl 2-[amino(phenyl)methyl]-3-hydroxy-4-nitrobutanoate?
tert-butyl 2-[amino(phenyl)methyl]-3-hydroxy-4-nitrobutanoate has a molecular weight of 310.35 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[amino(phenyl)methyl]-3-hydroxy-4-nitrobutanoate is sourced from PubChem (CID 57083183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).