dibenzyl (2S)-2-aminopentanedioate

C19H21NO4 — CID 3037947

IUPACdibenzyl (2S)-2-aminopentanedioate
SMILESN[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H21NO4/c20-17(19(22)24-14-16-9-5-2-6-10-16)11-12-18(21)23-13-15-7-3-1-4-8-15/h1-10,17H,11-14,20H2/t17-/m0/s1
InChIKeyDHQUQYYPAWHGAR-KRWDZBQOSA-N
MW327.38 g/mol
LogP2.58
Rot. Bonds8

About dibenzyl (2S)-2-aminopentanedioate

dibenzyl (2S)-2-aminopentanedioate (PubChem CID 3037947) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is dibenzyl (2S)-2-aminopentanedioate.

Molecular Properties

Compound Namedibenzyl (2S)-2-aminopentanedioate
PubChem CID3037947
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Namedibenzyl (2S)-2-aminopentanedioate
SMILESN[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H21NO4/c20-17(19(22)24-14-16-9-5-2-6-10-16)11-12-18(21)23-13-15-7-3-1-4-8-15/h1-10,17H,11-14,20H2/t17-/m0/s1
InChIKeyDHQUQYYPAWHGAR-KRWDZBQOSA-N
XLogP2.58
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

L-Glutamic acid, 5-(phenylmethyl) ester
CID 122337
(S)-Dibenzyl 2-aminopentanedioate hydrochloride
CID 199613
5-(Benzyloxy)-2-(((benzyloxy)carbonyl)amino)-5-oxopentanoic acid
CID 297875
D-Alanine, phenylmethyl ester
CID 726857
benzyl (2S)-2-amino-3-methylbutanoate
CID 6950584
Benzyl L-alaninate hydrochloride
CID 437645
5-(Phenylmethyl) hydrogen D-glutamate
CID 6994624
(4S)-4-amino-5-benzyloxy-5-oxo-pentanoic acid
CID 7009632
Z-D-Glu-OBzl
CID 7018162
L-Phenylalanine, phenylmethyl ester, hydrochloride (1:1)
CID 12636208
(2S,4S)-4-(Benzyloxymethyl)glutamic Acid
CID 24905652
2-Amino-5-(benzyloxy)-5-oxopentanoic acid
CID 95441

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S)-2-aminopentanedioate?
The IUPAC name of dibenzyl (2S)-2-aminopentanedioate (CID 3037947) is dibenzyl (2S)-2-aminopentanedioate.
What is the SMILES notation for dibenzyl (2S)-2-aminopentanedioate?
The canonical SMILES for dibenzyl (2S)-2-aminopentanedioate is N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl (2S)-2-aminopentanedioate?
The InChIKey is DHQUQYYPAWHGAR-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21NO4/c20-17(19(22)24-14-16-9-5-2-6-10-16)11-12-18(21)23-13-15-7-3-1-4-8-15/h1-10,17H,11-14,20H2/t17-/m0/s1.
What are the key properties of dibenzyl (2S)-2-aminopentanedioate?
dibenzyl (2S)-2-aminopentanedioate has a molecular weight of 327.38 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S)-2-aminopentanedioate is sourced from PubChem (CID 3037947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).