diethyl 2-amino-2-[(3S)-4-chloro-3-[(2-methylpropan-2-yl)oxy]butyl]propanedioate

C15H28ClNO5 — CID 122661396

IUPACdiethyl 2-amino-2-[(3S)-4-chloro-3-[(2-methylpropan-2-yl)oxy]butyl]propanedioate
SMILESCCOC(=O)C(N)(CC[C@@H](CCl)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C15H28ClNO5/c1-6-20-12(18)15(17,13(19)21-7-2)9-8-11(10-16)22-14(3,4)5/h11H,6-10,17H2,1-5H3/t11-/m0/s1
InChIKeyDALZCEDJJIURRQ-NSHDSACASA-N
MW337.84 g/mol
LogP2.01
Rot. Bonds9

About diethyl 2-amino-2-[(3S)-4-chloro-3-[(2-methylpropan-2-yl)oxy]butyl]propanedioate

diethyl 2-amino-2-[(3S)-4-chloro-3-[(2-methylpropan-2-yl)oxy]butyl]propanedioate (PubChem CID 122661396) has the molecular formula C15H28ClNO5 and a molecular weight of 337.84 g/mol. Its IUPAC name is diethyl 2-amino-2-[(3S)-4-chloro-3-[(2-methylpropan-2-yl)oxy]butyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-amino-2-[(3S)-4-chloro-3-[(2-methylpropan-2-yl)oxy]butyl]propanedioate
PubChem CID122661396
Molecular FormulaC15H28ClNO5
Molecular Weight337.84 g/mol
Exact Mass337.17
IUPAC Namediethyl 2-amino-2-[(3S)-4-chloro-3-[(2-methylpropan-2-yl)oxy]butyl]propanedioate
SMILESCCOC(=O)C(N)(CC[C@@H](CCl)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C15H28ClNO5/c1-6-20-12(18)15(17,13(19)21-7-2)9-8-11(10-16)22-14(3,4)5/h11H,6-10,17H2,1-5H3/t11-/m0/s1
InChIKeyDALZCEDJJIURRQ-NSHDSACASA-N
XLogP2.01
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.84
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(3S)-4-chloro-3-[(2-methylpropan-2-yl)oxy]butyl]-2-methylpropanedioate
CID 122659951
3-O-tert-butyl 1-O-ethyl 2-amino-2-butylpropanedioate
CID 141145438
ethyl 2-fluoro-2-methylpentanoate
CID 157367290
ethyl (2S)-2-amino-5,5-dichloro-2-methylpentanoate;hydrochloride
CID 167527614
diethyl 2-amino-2-but-3-enylpropanedioate
CID 62705267
CID 175973477
CID 175973477
ethyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate
CID 107756311
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
ethyl 4-chloro-3-(1-ethoxyethoxy)butanoate
CID 138654225
diethyl 2-chloro-2-(2-chloroethyl)propanedioate
CID 12521129
ethyl (2R,3R)-2-amino-3-hydroxy-2-methylbutanoate
CID 131230217
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550

Frequently Asked Questions

What is the IUPAC name of diethyl 2-amino-2-[(3S)-4-chloro-3-[(2-methylpropan-2-yl)oxy]butyl]propanedioate?
The IUPAC name of diethyl 2-amino-2-[(3S)-4-chloro-3-[(2-methylpropan-2-yl)oxy]butyl]propanedioate (CID 122661396) is diethyl 2-amino-2-[(3S)-4-chloro-3-[(2-methylpropan-2-yl)oxy]butyl]propanedioate.
What is the SMILES notation for diethyl 2-amino-2-[(3S)-4-chloro-3-[(2-methylpropan-2-yl)oxy]butyl]propanedioate?
The canonical SMILES for diethyl 2-amino-2-[(3S)-4-chloro-3-[(2-methylpropan-2-yl)oxy]butyl]propanedioate is CCOC(=O)C(N)(CC[C@@H](CCl)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-amino-2-[(3S)-4-chloro-3-[(2-methylpropan-2-yl)oxy]butyl]propanedioate?
The InChIKey is DALZCEDJJIURRQ-NSHDSACASA-N. The full InChI is InChI=1S/C15H28ClNO5/c1-6-20-12(18)15(17,13(19)21-7-2)9-8-11(10-16)22-14(3,4)5/h11H,6-10,17H2,1-5H3/t11-/m0/s1.
What are the key properties of diethyl 2-amino-2-[(3S)-4-chloro-3-[(2-methylpropan-2-yl)oxy]butyl]propanedioate?
diethyl 2-amino-2-[(3S)-4-chloro-3-[(2-methylpropan-2-yl)oxy]butyl]propanedioate has a molecular weight of 337.84 g/mol, XLogP of 2.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-amino-2-[(3S)-4-chloro-3-[(2-methylpropan-2-yl)oxy]butyl]propanedioate is sourced from PubChem (CID 122661396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).