(2R)-2-aminopentanedioic acid;benzyl (4R)-4-(dibenzylamino)-5-oxohexanoate

C32H38N2O7 — CID 164987859

IUPAC(2R)-2-aminopentanedioic acid;benzyl (4R)-4-(dibenzylamino)-5-oxohexanoate
SMILESCC(=O)[C@@H](CCC(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.N[C@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C27H29NO3.C5H9NO4/c1-22(29)26(17-18-27(30)31-21-25-15-9-4-10-16-25)28(19-23-11-5-2-6-12-23)20-24-13-7-3-8-14-24;6-3(5(9)10)1-2-4(7)8/h2-16,26H,17-21H2,1H3;3H,1-2,6H2,(H,7,8)(H,9,10)/t26-;3-/m11/s1
InChIKeyGKMZXBDKQBOVLD-CEOBKQDMSA-N
MW562.66 g/mol
LogP4.43
Rot. Bonds15

About (2R)-2-aminopentanedioic acid;benzyl (4R)-4-(dibenzylamino)-5-oxohexanoate

(2R)-2-aminopentanedioic acid;benzyl (4R)-4-(dibenzylamino)-5-oxohexanoate (PubChem CID 164987859) has the molecular formula C32H38N2O7 and a molecular weight of 562.66 g/mol. Its IUPAC name is (2R)-2-aminopentanedioic acid;benzyl (4R)-4-(dibenzylamino)-5-oxohexanoate.

Molecular Properties

Compound Name(2R)-2-aminopentanedioic acid;benzyl (4R)-4-(dibenzylamino)-5-oxohexanoate
PubChem CID164987859
Molecular FormulaC32H38N2O7
Molecular Weight562.66 g/mol
Exact Mass562.27
IUPAC Name(2R)-2-aminopentanedioic acid;benzyl (4R)-4-(dibenzylamino)-5-oxohexanoate
SMILESCC(=O)[C@@H](CCC(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.N[C@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C27H29NO3.C5H9NO4/c1-22(29)26(17-18-27(30)31-21-25-15-9-4-10-16-25)28(19-23-11-5-2-6-12-23)20-24-13-7-3-8-14-24;6-3(5(9)10)1-2-4(7)8/h2-16,26H,17-21H2,1H3;3H,1-2,6H2,(H,7,8)(H,9,10)/t26-;3-/m11/s1
InChIKeyGKMZXBDKQBOVLD-CEOBKQDMSA-N
XLogP4.43
TPSA147.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.66
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(4S)-4-amino-5-oxo-5-phenylmethoxypentanoic acid
CID 7009632
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
benzyl (4S)-4-amino-6-methyl-5-oxoheptanoate
CID 126547548
(2S)-2-amino-3-hydroxypropanoic acid;benzyl (2S)-2-(dibenzylamino)-3-hydroxypropanoate
CID 157386545
2-[benzyl(phenylmethoxycarbonyl)amino]pentanedioic acid
CID 14887414
benzyl 4-amino-5-oxooctanoate
CID 123170480
5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309
(2R)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoic acid
CID 57323834
(2S,3S)-2-amino-3-methyl-6-oxo-6-phenylmethoxyhexanoic acid
CID 70073990
benzyl 4-acetyloxy-4-aminobutanoate
CID 138751106
4-acetyl-6,10-dioxo-7-(2-oxopropyl)-10-phenylmethoxydecanoic acid
CID 161158120
benzyl (4S)-4-amino-5-oxo-5-(propylamino)pentanoate
CID 143979155

Frequently Asked Questions

What is the IUPAC name of (2R)-2-aminopentanedioic acid;benzyl (4R)-4-(dibenzylamino)-5-oxohexanoate?
The IUPAC name of (2R)-2-aminopentanedioic acid;benzyl (4R)-4-(dibenzylamino)-5-oxohexanoate (CID 164987859) is (2R)-2-aminopentanedioic acid;benzyl (4R)-4-(dibenzylamino)-5-oxohexanoate.
What is the SMILES notation for (2R)-2-aminopentanedioic acid;benzyl (4R)-4-(dibenzylamino)-5-oxohexanoate?
The canonical SMILES for (2R)-2-aminopentanedioic acid;benzyl (4R)-4-(dibenzylamino)-5-oxohexanoate is CC(=O)[C@@H](CCC(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.N[C@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-aminopentanedioic acid;benzyl (4R)-4-(dibenzylamino)-5-oxohexanoate?
The InChIKey is GKMZXBDKQBOVLD-CEOBKQDMSA-N. The full InChI is InChI=1S/C27H29NO3.C5H9NO4/c1-22(29)26(17-18-27(30)31-21-25-15-9-4-10-16-25)28(19-23-11-5-2-6-12-23)20-24-13-7-3-8-14-24;6-3(5(9)10)1-2-4(7)8/h2-16,26H,17-21H2,1H3;3H,1-2,6H2,(H,7,8)(H,9,10)/t26-;3-/m11/s1.
What are the key properties of (2R)-2-aminopentanedioic acid;benzyl (4R)-4-(dibenzylamino)-5-oxohexanoate?
(2R)-2-aminopentanedioic acid;benzyl (4R)-4-(dibenzylamino)-5-oxohexanoate has a molecular weight of 562.66 g/mol, XLogP of 4.43, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-aminopentanedioic acid;benzyl (4R)-4-(dibenzylamino)-5-oxohexanoate is sourced from PubChem (CID 164987859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).