diethyl (2S,3R)-2-(benzylamino)-3-hydroxybutanedioate

C15H21NO5 — CID 135068277

IUPACdiethyl (2S,3R)-2-(benzylamino)-3-hydroxybutanedioate
SMILESCCOC(=O)[C@@H](NCc1ccccc1)[C@@H](O)C(=O)OCC
InChIInChI=1S/C15H21NO5/c1-3-20-14(18)12(13(17)15(19)21-4-2)16-10-11-8-6-5-7-9-11/h5-9,12-13,16-17H,3-4,10H2,1-2H3/t12-,13+/m0/s1
InChIKeyOJQWQXRMQBGPPZ-QWHCGFSZSA-N
MW295.33 g/mol
LogP0.63
Rot. Bonds8

About diethyl (2S,3R)-2-(benzylamino)-3-hydroxybutanedioate

diethyl (2S,3R)-2-(benzylamino)-3-hydroxybutanedioate (PubChem CID 135068277) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is diethyl (2S,3R)-2-(benzylamino)-3-hydroxybutanedioate.

Molecular Properties

Compound Namediethyl (2S,3R)-2-(benzylamino)-3-hydroxybutanedioate
PubChem CID135068277
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Namediethyl (2S,3R)-2-(benzylamino)-3-hydroxybutanedioate
SMILESCCOC(=O)[C@@H](NCc1ccccc1)[C@@H](O)C(=O)OCC
InChIInChI=1S/C15H21NO5/c1-3-20-14(18)12(13(17)15(19)21-4-2)16-10-11-8-6-5-7-9-11/h5-9,12-13,16-17H,3-4,10H2,1-2H3/t12-,13+/m0/s1
InChIKeyOJQWQXRMQBGPPZ-QWHCGFSZSA-N
XLogP0.63
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-Benzyl-L-serine, methyl ester
CID 11790456
3-(Benzylamino)-4-isopropoxy-4-oxobutanoic acid
CID 661704
1-Phenylethanamine 2,3-dihydroxysuccinate
CID 290057
methyl (2S,3R)-2-(benzylamino)-3-hydroxybutanoate
CID 13483447
Benzeneethanamine, N,alpha-dimethyl-, (alphaR)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1)
CID 44149483
3-(Benzylamino)oxolane-3-carboxylic acid hydrochloride
CID 91654576
(3R)-3-(benzylamino)oxolane-3-carboxylic acid
CID 95380078
2,3-Dihydroxybutanedioic acid--N-methyl-1-phenylpropan-2-amine (1/1)
CID 134990788
L-Threonine, N-(phenylmethyl)-
CID 12125388
tert-butyl (2S)-2-(benzylamino)-3-hydroxypropanoate
CID 121345418
2,3-dihydroxybutanedioic acid;(1R,2S)-2-N-methyl-1-phenylpropane-1,2-diamine
CID 6711443
Methyl 2-[(2,3-difluorophenyl)methylamino]-3-hydroxybutanoate
CID 121517500

Frequently Asked Questions

What is the IUPAC name of diethyl (2S,3R)-2-(benzylamino)-3-hydroxybutanedioate?
The IUPAC name of diethyl (2S,3R)-2-(benzylamino)-3-hydroxybutanedioate (CID 135068277) is diethyl (2S,3R)-2-(benzylamino)-3-hydroxybutanedioate.
What is the SMILES notation for diethyl (2S,3R)-2-(benzylamino)-3-hydroxybutanedioate?
The canonical SMILES for diethyl (2S,3R)-2-(benzylamino)-3-hydroxybutanedioate is CCOC(=O)[C@@H](NCc1ccccc1)[C@@H](O)C(=O)OCC.
What is the InChIKey of diethyl (2S,3R)-2-(benzylamino)-3-hydroxybutanedioate?
The InChIKey is OJQWQXRMQBGPPZ-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H21NO5/c1-3-20-14(18)12(13(17)15(19)21-4-2)16-10-11-8-6-5-7-9-11/h5-9,12-13,16-17H,3-4,10H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of diethyl (2S,3R)-2-(benzylamino)-3-hydroxybutanedioate?
diethyl (2S,3R)-2-(benzylamino)-3-hydroxybutanedioate has a molecular weight of 295.33 g/mol, XLogP of 0.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,3R)-2-(benzylamino)-3-hydroxybutanedioate is sourced from PubChem (CID 135068277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).