6-O-benzyl 1-O-tert-butyl (2S)-2-amino-2-hydroxyhexanedioate

C17H25NO5 — CID 175248355

IUPAC6-O-benzyl 1-O-tert-butyl (2S)-2-amino-2-hydroxyhexanedioate
SMILESCC(C)(C)OC(=O)[C@@](N)(O)CCCC(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO5/c1-16(2,3)23-15(20)17(18,21)11-7-10-14(19)22-12-13-8-5-4-6-9-13/h4-6,8-9,21H,7,10-12,18H2,1-3H3/t17-/m0/s1
InChIKeyATWOBWVHUREIHL-KRWDZBQOSA-N
MW323.39 g/mol
LogP1.89
Rot. Bonds7

About 6-O-benzyl 1-O-tert-butyl (2S)-2-amino-2-hydroxyhexanedioate

6-O-benzyl 1-O-tert-butyl (2S)-2-amino-2-hydroxyhexanedioate (PubChem CID 175248355) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is 6-O-benzyl 1-O-tert-butyl (2S)-2-amino-2-hydroxyhexanedioate.

Molecular Properties

Compound Name6-O-benzyl 1-O-tert-butyl (2S)-2-amino-2-hydroxyhexanedioate
PubChem CID175248355
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name6-O-benzyl 1-O-tert-butyl (2S)-2-amino-2-hydroxyhexanedioate
SMILESCC(C)(C)OC(=O)[C@@](N)(O)CCCC(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO5/c1-16(2,3)23-15(20)17(18,21)11-7-10-14(19)22-12-13-8-5-4-6-9-13/h4-6,8-9,21H,7,10-12,18H2,1-3H3/t17-/m0/s1
InChIKeyATWOBWVHUREIHL-KRWDZBQOSA-N
XLogP1.89
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-O,11-O-dibenzyl 11-O-tert-butyl docosane-1,11,11-tricarboxylate;13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoic acid
CID 161362948
8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate
CID 163596511
5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309
3-O-benzyl 1-O-tert-butyl 2-amino-2-(3-hydroxypropyl)propanedioate
CID 175248358
benzyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetyl]oxybutanoate
CID 138698596
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate
CID 169156870
7-O-benzyl 1-O-tert-butyl (3R)-3-(hydroxymethyl)heptanedioate
CID 58234339
benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 135337820
benzyl 3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate
CID 70398626
4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] butanedioate;1,1,1-trifluoropropan-2-one
CID 91201877
3-O-benzyl 1-O-tert-butyl 2-amino-2-(hydroxymethyl)propanedioate
CID 151236321
benzyl 2-amino-2-hydroxypropanoate
CID 67630480

Frequently Asked Questions

What is the IUPAC name of 6-O-benzyl 1-O-tert-butyl (2S)-2-amino-2-hydroxyhexanedioate?
The IUPAC name of 6-O-benzyl 1-O-tert-butyl (2S)-2-amino-2-hydroxyhexanedioate (CID 175248355) is 6-O-benzyl 1-O-tert-butyl (2S)-2-amino-2-hydroxyhexanedioate.
What is the SMILES notation for 6-O-benzyl 1-O-tert-butyl (2S)-2-amino-2-hydroxyhexanedioate?
The canonical SMILES for 6-O-benzyl 1-O-tert-butyl (2S)-2-amino-2-hydroxyhexanedioate is CC(C)(C)OC(=O)[C@@](N)(O)CCCC(=O)OCc1ccccc1.
What is the InChIKey of 6-O-benzyl 1-O-tert-butyl (2S)-2-amino-2-hydroxyhexanedioate?
The InChIKey is ATWOBWVHUREIHL-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H25NO5/c1-16(2,3)23-15(20)17(18,21)11-7-10-14(19)22-12-13-8-5-4-6-9-13/h4-6,8-9,21H,7,10-12,18H2,1-3H3/t17-/m0/s1.
What are the key properties of 6-O-benzyl 1-O-tert-butyl (2S)-2-amino-2-hydroxyhexanedioate?
6-O-benzyl 1-O-tert-butyl (2S)-2-amino-2-hydroxyhexanedioate has a molecular weight of 323.39 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-benzyl 1-O-tert-butyl (2S)-2-amino-2-hydroxyhexanedioate is sourced from PubChem (CID 175248355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).