8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate

C19H29NO4 — CID 163596511

IUPAC8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate
SMILESCC(C)(C)OC(=O)[C@@H](N)CCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C19H29NO4/c1-19(2,3)24-18(22)16(20)12-8-5-9-13-17(21)23-14-15-10-6-4-7-11-15/h4,6-7,10-11,16H,5,8-9,12-14,20H2,1-3H3/t16-/m0/s1
InChIKeyQSMVUJQJPNVUOO-INIZCTEOSA-N
MW335.44 g/mol
LogP3.35
Rot. Bonds9

About 8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate

8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate (PubChem CID 163596511) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is 8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate.

Molecular Properties

Compound Name8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate
PubChem CID163596511
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate
SMILESCC(C)(C)OC(=O)[C@@H](N)CCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C19H29NO4/c1-19(2,3)24-18(22)16(20)12-8-5-9-13-17(21)23-14-15-10-6-4-7-11-15/h4,6-7,10-11,16H,5,8-9,12-14,20H2,1-3H3/t16-/m0/s1
InChIKeyQSMVUJQJPNVUOO-INIZCTEOSA-N
XLogP3.35
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309
1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate
CID 71052788
1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride
CID 118797500
1-O-benzyl 8-O-tert-butyl 2-ethyloctanedioate
CID 175166959
5-O-benzyl 1-O-tert-butyl 2-(methylamino)pentanedioate
CID 18472196
1-O-benzyl 5-O-tert-butyl (2S)-2-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]pentanedioate
CID 163282836
(3R)-3-tert-butyl-11-oxo-11-phenylmethoxyundecanoic acid
CID 70303868
benzyl 6-(2,6-diaminohexanoylamino)hexanoate
CID 123609901
1-O-benzyl 9-O-tert-butyl (3R)-3-(2-diazoacetyl)nonanedioate
CID 160552493
2-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-3-phenylmethoxycarbonylheptanoic acid
CID 174442636
7-O-benzyl 1-O-tert-butyl (3R)-3-(hydroxymethyl)heptanedioate
CID 58234339
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70245619

Frequently Asked Questions

What is the IUPAC name of 8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate?
The IUPAC name of 8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate (CID 163596511) is 8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate.
What is the SMILES notation for 8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate?
The canonical SMILES for 8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate is CC(C)(C)OC(=O)[C@@H](N)CCCCCC(=O)OCc1ccccc1.
What is the InChIKey of 8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate?
The InChIKey is QSMVUJQJPNVUOO-INIZCTEOSA-N. The full InChI is InChI=1S/C19H29NO4/c1-19(2,3)24-18(22)16(20)12-8-5-9-13-17(21)23-14-15-10-6-4-7-11-15/h4,6-7,10-11,16H,5,8-9,12-14,20H2,1-3H3/t16-/m0/s1.
What are the key properties of 8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate?
8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate has a molecular weight of 335.44 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate is sourced from PubChem (CID 163596511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).