(6R)-2-amino-6-benzyl-5-oxo-6-(phenylmethoxycarbonylamino)octanedioic acid

C23H26N2O7 — CID 70184158

IUPAC(6R)-2-amino-6-benzyl-5-oxo-6-(phenylmethoxycarbonylamino)octanedioic acid
SMILESNC(CCC(=O)[C@](CC(=O)O)(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C23H26N2O7/c24-18(21(29)30)11-12-19(26)23(14-20(27)28,13-16-7-3-1-4-8-16)25-22(31)32-15-17-9-5-2-6-10-17/h1-10,18H,11-15,24H2,(H,25,31)(H,27,28)(H,29,30)/t18?,23-/m1/s1
InChIKeyJXRNJSQAALPXFD-WBPHRXDCSA-N
MW442.47 g/mol
LogP2.13
Rot. Bonds12

About (6R)-2-amino-6-benzyl-5-oxo-6-(phenylmethoxycarbonylamino)octanedioic acid

(6R)-2-amino-6-benzyl-5-oxo-6-(phenylmethoxycarbonylamino)octanedioic acid (PubChem CID 70184158) has the molecular formula C23H26N2O7 and a molecular weight of 442.47 g/mol. Its IUPAC name is (6R)-2-amino-6-benzyl-5-oxo-6-(phenylmethoxycarbonylamino)octanedioic acid.

Molecular Properties

Compound Name(6R)-2-amino-6-benzyl-5-oxo-6-(phenylmethoxycarbonylamino)octanedioic acid
PubChem CID70184158
Molecular FormulaC23H26N2O7
Molecular Weight442.47 g/mol
Exact Mass442.17
IUPAC Name(6R)-2-amino-6-benzyl-5-oxo-6-(phenylmethoxycarbonylamino)octanedioic acid
SMILESNC(CCC(=O)[C@](CC(=O)O)(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C23H26N2O7/c24-18(21(29)30)11-12-19(26)23(14-20(27)28,13-16-7-3-1-4-8-16)25-22(31)32-15-17-9-5-2-6-10-17/h1-10,18H,11-15,24H2,(H,25,31)(H,27,28)(H,29,30)/t18?,23-/m1/s1
InChIKeyJXRNJSQAALPXFD-WBPHRXDCSA-N
XLogP2.13
TPSA156.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (6R)-2-amino-6-benzyl-5-oxo-6-(phenylmethoxycarbonylamino)octanedioic acid with MolForge

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Related Compounds

(3S)-4-[2-amino-3-[(2S)-2-benzyl-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]oxy-3-oxopropanoyl]oxy-3-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 57208633
bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
CID 10579765
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663
(3S)-3,5-dimethyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 54094941
(2R)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoic acid
CID 57323834
benzyl N-[(2R)-2-benzyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 10361691
(4S)-4-amino-5-oxo-5-phenylmethoxypentanoic acid
CID 7009632
(3R)-4-hydroxy-3-methyl-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 118276566
benzyl N-(2-benzyl-1,3-dihydroxypropan-2-yl)carbamate
CID 102156454
(3S)-3-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)-4-[[(1R)-1-[(2,2,5,5-tetramethylcyclopentanecarbonyl)amino]propyl]amino]butanoic acid
CID 54506989
(6S)-2,6-diamino-7-oxo-7-phenylmethoxyheptanoic acid
CID 70487944
methyl (2S)-2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 18648848

Frequently Asked Questions

What is the IUPAC name of (6R)-2-amino-6-benzyl-5-oxo-6-(phenylmethoxycarbonylamino)octanedioic acid?
The IUPAC name of (6R)-2-amino-6-benzyl-5-oxo-6-(phenylmethoxycarbonylamino)octanedioic acid (CID 70184158) is (6R)-2-amino-6-benzyl-5-oxo-6-(phenylmethoxycarbonylamino)octanedioic acid.
What is the SMILES notation for (6R)-2-amino-6-benzyl-5-oxo-6-(phenylmethoxycarbonylamino)octanedioic acid?
The canonical SMILES for (6R)-2-amino-6-benzyl-5-oxo-6-(phenylmethoxycarbonylamino)octanedioic acid is NC(CCC(=O)[C@](CC(=O)O)(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (6R)-2-amino-6-benzyl-5-oxo-6-(phenylmethoxycarbonylamino)octanedioic acid?
The InChIKey is JXRNJSQAALPXFD-WBPHRXDCSA-N. The full InChI is InChI=1S/C23H26N2O7/c24-18(21(29)30)11-12-19(26)23(14-20(27)28,13-16-7-3-1-4-8-16)25-22(31)32-15-17-9-5-2-6-10-17/h1-10,18H,11-15,24H2,(H,25,31)(H,27,28)(H,29,30)/t18?,23-/m1/s1.
What are the key properties of (6R)-2-amino-6-benzyl-5-oxo-6-(phenylmethoxycarbonylamino)octanedioic acid?
(6R)-2-amino-6-benzyl-5-oxo-6-(phenylmethoxycarbonylamino)octanedioic acid has a molecular weight of 442.47 g/mol, XLogP of 2.13, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-amino-6-benzyl-5-oxo-6-(phenylmethoxycarbonylamino)octanedioic acid is sourced from PubChem (CID 70184158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).