(2S)-6-amino-7-(1-deuterio-2-methylpropan-2-yl)oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxoheptanoic acid

C26H32N2O6 — CID 155679519

IUPAC(2S)-6-amino-7-(1-deuterio-2-methylpropan-2-yl)oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxoheptanoic acid
SMILES[2H]CC(C)(C)OC(=O)C(N)CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C26H32N2O6/c1-26(2,3)34-24(31)21(27)13-8-14-22(23(29)30)28-25(32)33-15-20-18-11-6-4-9-16(18)17-10-5-7-12-19(17)20/h4-7,9-12,20-22H,8,13-15,27H2,1-3H3,(H,28,32)(H,29,30)/t21?,22-/m0/s1/i1D
InChIKeyLTTGTYFPOUSRID-RPILZVHMSA-N
MW469.56 g/mol
LogP3.82
Rot. Bonds9

About (2S)-6-amino-7-(1-deuterio-2-methylpropan-2-yl)oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxoheptanoic acid

(2S)-6-amino-7-(1-deuterio-2-methylpropan-2-yl)oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxoheptanoic acid (PubChem CID 155679519) has the molecular formula C26H32N2O6 and a molecular weight of 469.56 g/mol. Its IUPAC name is (2S)-6-amino-7-(1-deuterio-2-methylpropan-2-yl)oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxoheptanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-7-(1-deuterio-2-methylpropan-2-yl)oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxoheptanoic acid
PubChem CID155679519
Molecular FormulaC26H32N2O6
Molecular Weight469.56 g/mol
Exact Mass469.23
IUPAC Name(2S)-6-amino-7-(1-deuterio-2-methylpropan-2-yl)oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxoheptanoic acid
SMILES[2H]CC(C)(C)OC(=O)C(N)CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C26H32N2O6/c1-26(2,3)34-24(31)21(27)13-8-14-22(23(29)30)28-25(32)33-15-20-18-11-6-4-9-16(18)17-10-5-7-12-19(17)20/h4-7,9-12,20-22H,8,13-15,27H2,1-3H3,(H,28,32)(H,29,30)/t21?,22-/m0/s1/i1D
InChIKeyLTTGTYFPOUSRID-RPILZVHMSA-N
XLogP3.82
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,7R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
CID 10698505
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxy]hexanoic acid
CID 124522591
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;hydrate
CID 71317335
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-4-methylpentanoic acid
CID 96581934
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
tert-butyl N-methylcarbamate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid
CID 131676601
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoic acid
CID 124508880
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptanoic acid
CID 103819744
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,7,7-trimethyloctanoic acid
CID 170881764
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-7-(1-deuterio-2-methylpropan-2-yl)oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxoheptanoic acid?
The IUPAC name of (2S)-6-amino-7-(1-deuterio-2-methylpropan-2-yl)oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxoheptanoic acid (CID 155679519) is (2S)-6-amino-7-(1-deuterio-2-methylpropan-2-yl)oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxoheptanoic acid.
What is the SMILES notation for (2S)-6-amino-7-(1-deuterio-2-methylpropan-2-yl)oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxoheptanoic acid?
The canonical SMILES for (2S)-6-amino-7-(1-deuterio-2-methylpropan-2-yl)oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxoheptanoic acid is [2H]CC(C)(C)OC(=O)C(N)CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-6-amino-7-(1-deuterio-2-methylpropan-2-yl)oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxoheptanoic acid?
The InChIKey is LTTGTYFPOUSRID-RPILZVHMSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-26(2,3)34-24(31)21(27)13-8-14-22(23(29)30)28-25(32)33-15-20-18-11-6-4-9-16(18)17-10-5-7-12-19(17)20/h4-7,9-12,20-22H,8,13-15,27H2,1-3H3,(H,28,32)(H,29,30)/t21?,22-/m0/s1/i1D.
What are the key properties of (2S)-6-amino-7-(1-deuterio-2-methylpropan-2-yl)oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxoheptanoic acid?
(2S)-6-amino-7-(1-deuterio-2-methylpropan-2-yl)oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxoheptanoic acid has a molecular weight of 469.56 g/mol, XLogP of 3.82, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-7-(1-deuterio-2-methylpropan-2-yl)oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxoheptanoic acid is sourced from PubChem (CID 155679519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).