ditert-butyl (2S)-2-amino-2-(2-nitrophenyl)pentanedioate

C19H28N2O6 — CID 175893805

IUPACditert-butyl (2S)-2-amino-2-(2-nitrophenyl)pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@@](N)(C(=O)OC(C)(C)C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H28N2O6/c1-17(2,3)26-15(22)11-12-19(20,16(23)27-18(4,5)6)13-9-7-8-10-14(13)21(24)25/h7-10H,11-12,20H2,1-6H3/t19-/m0/s1
InChIKeyNFZOAOUUMSQHKE-IBGZPJMESA-N
MW380.44 g/mol
LogP3.21
Rot. Bonds6

About ditert-butyl (2S)-2-amino-2-(2-nitrophenyl)pentanedioate

ditert-butyl (2S)-2-amino-2-(2-nitrophenyl)pentanedioate (PubChem CID 175893805) has the molecular formula C19H28N2O6 and a molecular weight of 380.44 g/mol. Its IUPAC name is ditert-butyl (2S)-2-amino-2-(2-nitrophenyl)pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-amino-2-(2-nitrophenyl)pentanedioate
PubChem CID175893805
Molecular FormulaC19H28N2O6
Molecular Weight380.44 g/mol
Exact Mass380.19
IUPAC Nameditert-butyl (2S)-2-amino-2-(2-nitrophenyl)pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@@](N)(C(=O)OC(C)(C)C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H28N2O6/c1-17(2,3)26-15(22)11-12-19(20,16(23)27-18(4,5)6)13-9-7-8-10-14(13)21(24)25/h7-10H,11-12,20H2,1-6H3/t19-/m0/s1
InChIKeyNFZOAOUUMSQHKE-IBGZPJMESA-N
XLogP3.21
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.21
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'}

Analyze ditert-butyl (2S)-2-amino-2-(2-nitrophenyl)pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-(2-nitrophenyl)sulfinylpropanoate
CID 116662494
methyl (2S)-2-amino-2-(2-nitrophenyl)propanoate
CID 175893615
ethyl 4-amino-2-methyl-2-(2-nitrophenyl)butanoate
CID 117049890
tert-butyl 3-(2-methyl-3-nitrophenyl)-3-oxopropanoate
CID 121417198
tert-butyl 3-(2-bromo-6-nitrophenoxy)propanoate
CID 116659250
1-amino-2-(2-nitrophenyl)propan-2-ol
CID 56635721
tert-butyl 2-(2-amino-3-nitrophenoxy)acetate
CID 86067567
tert-butyl 2-nitrobenzoate;ethane
CID 142865512
ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-nitroheptanedioate
CID 11102332
tert-butyl 3-(4-hydroxy-2-nitrophenyl)propanoate
CID 546506
1-O-tert-butyl 6-O-methyl 2-(2-nitrophenyl)-3-oxohexanedioate
CID 42643740
tert-butyl (2S)-2-amino-4-hydroxy-2-phenylbutanoate
CID 71307394

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-amino-2-(2-nitrophenyl)pentanedioate?
The IUPAC name of ditert-butyl (2S)-2-amino-2-(2-nitrophenyl)pentanedioate (CID 175893805) is ditert-butyl (2S)-2-amino-2-(2-nitrophenyl)pentanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-amino-2-(2-nitrophenyl)pentanedioate?
The canonical SMILES for ditert-butyl (2S)-2-amino-2-(2-nitrophenyl)pentanedioate is CC(C)(C)OC(=O)CC[C@@](N)(C(=O)OC(C)(C)C)c1ccccc1[N+](=O)[O-].
What is the InChIKey of ditert-butyl (2S)-2-amino-2-(2-nitrophenyl)pentanedioate?
The InChIKey is NFZOAOUUMSQHKE-IBGZPJMESA-N. The full InChI is InChI=1S/C19H28N2O6/c1-17(2,3)26-15(22)11-12-19(20,16(23)27-18(4,5)6)13-9-7-8-10-14(13)21(24)25/h7-10H,11-12,20H2,1-6H3/t19-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-amino-2-(2-nitrophenyl)pentanedioate?
ditert-butyl (2S)-2-amino-2-(2-nitrophenyl)pentanedioate has a molecular weight of 380.44 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-amino-2-(2-nitrophenyl)pentanedioate is sourced from PubChem (CID 175893805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).