tert-butyl (2S)-2-amino-2-benzyl-5-chloropentanoate

C16H24ClNO2 — CID 46854505

IUPACtert-butyl (2S)-2-amino-2-benzyl-5-chloropentanoate
SMILESCC(C)(C)OC(=O)[C@](N)(CCCCl)Cc1ccccc1
InChIInChI=1S/C16H24ClNO2/c1-15(2,3)20-14(19)16(18,10-7-11-17)12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12,18H2,1-3H3/t16-/m0/s1
InChIKeyBTWYFDIPRZRTGS-INIZCTEOSA-N
MW297.83 g/mol
LogP3.29
Rot. Bonds6

About tert-butyl (2S)-2-amino-2-benzyl-5-chloropentanoate

tert-butyl (2S)-2-amino-2-benzyl-5-chloropentanoate (PubChem CID 46854505) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-2-benzyl-5-chloropentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-2-benzyl-5-chloropentanoate
PubChem CID46854505
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC Nametert-butyl (2S)-2-amino-2-benzyl-5-chloropentanoate
SMILESCC(C)(C)OC(=O)[C@](N)(CCCCl)Cc1ccccc1
InChIInChI=1S/C16H24ClNO2/c1-15(2,3)20-14(19)16(18,10-7-11-17)12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12,18H2,1-3H3/t16-/m0/s1
InChIKeyBTWYFDIPRZRTGS-INIZCTEOSA-N
XLogP3.29
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,6-diamino-6-benzyl-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptanoic acid
CID 141197192
(2-methylpropan-2-yl)oxycarbonyl 2-amino-2-benzyl-3-phenylpropanoate
CID 19011409
tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate
CID 102233741
2-[2-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentyl]-1,3-thiazole-4-carboxylic acid
CID 174661105
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
tert-butyl 2,2-dimethylpropanoate;2,2-dimethylpropylbenzene;methane
CID 158149766
tert-butyl 2-benzyl-2-methyl-3-oxobutanoate
CID 102300490
2-amino-2-benzylhexanamide
CID 174812463
6-O-benzyl 1-O-tert-butyl (2S)-2-amino-2-hydroxyhexanedioate
CID 175248355
3-O-benzyl 1-O-tert-butyl 2-amino-2-(3-hydroxypropyl)propanedioate
CID 175248358
ethyl 2-amino-2-benzylbutanoate
CID 10857051
3-O-tert-butyl 1-O-methyl (2S)-2-benzyl-2-fluoropropanedioate
CID 101455411

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-2-benzyl-5-chloropentanoate?
The IUPAC name of tert-butyl (2S)-2-amino-2-benzyl-5-chloropentanoate (CID 46854505) is tert-butyl (2S)-2-amino-2-benzyl-5-chloropentanoate.
What is the SMILES notation for tert-butyl (2S)-2-amino-2-benzyl-5-chloropentanoate?
The canonical SMILES for tert-butyl (2S)-2-amino-2-benzyl-5-chloropentanoate is CC(C)(C)OC(=O)[C@](N)(CCCCl)Cc1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-amino-2-benzyl-5-chloropentanoate?
The InChIKey is BTWYFDIPRZRTGS-INIZCTEOSA-N. The full InChI is InChI=1S/C16H24ClNO2/c1-15(2,3)20-14(19)16(18,10-7-11-17)12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12,18H2,1-3H3/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-amino-2-benzyl-5-chloropentanoate?
tert-butyl (2S)-2-amino-2-benzyl-5-chloropentanoate has a molecular weight of 297.83 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-2-benzyl-5-chloropentanoate is sourced from PubChem (CID 46854505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).