(2S)-2-amino-3-hydroxypropanoic acid;benzyl (2S)-2-(dibenzylamino)-3-hydroxypropanoate

C27H32N2O6 — CID 157386545

IUPAC(2S)-2-amino-3-hydroxypropanoic acid;benzyl (2S)-2-(dibenzylamino)-3-hydroxypropanoate
SMILESN[C@@H](CO)C(=O)O.O=C(OCc1ccccc1)[C@H](CO)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H25NO3.C3H7NO3/c26-18-23(24(27)28-19-22-14-8-3-9-15-22)25(16-20-10-4-1-5-11-20)17-21-12-6-2-7-13-21;4-2(1-5)3(6)7/h1-15,23,26H,16-19H2;2,5H,1,4H2,(H,6,7)/t23-;2-/m00/s1
InChIKeyBLMRRPHIUPETSO-ODAZUNGQSA-N
MW480.56 g/mol
LogP2.18
Rot. Bonds11

About (2S)-2-amino-3-hydroxypropanoic acid;benzyl (2S)-2-(dibenzylamino)-3-hydroxypropanoate

(2S)-2-amino-3-hydroxypropanoic acid;benzyl (2S)-2-(dibenzylamino)-3-hydroxypropanoate (PubChem CID 157386545) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is (2S)-2-amino-3-hydroxypropanoic acid;benzyl (2S)-2-(dibenzylamino)-3-hydroxypropanoate.

Molecular Properties

Compound Name(2S)-2-amino-3-hydroxypropanoic acid;benzyl (2S)-2-(dibenzylamino)-3-hydroxypropanoate
PubChem CID157386545
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name(2S)-2-amino-3-hydroxypropanoic acid;benzyl (2S)-2-(dibenzylamino)-3-hydroxypropanoate
SMILESN[C@@H](CO)C(=O)O.O=C(OCc1ccccc1)[C@H](CO)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H25NO3.C3H7NO3/c26-18-23(24(27)28-19-22-14-8-3-9-15-22)25(16-20-10-4-1-5-11-20)17-21-12-6-2-7-13-21;4-2(1-5)3(6)7/h1-15,23,26H,16-19H2;2,5H,1,4H2,(H,6,7)/t23-;2-/m00/s1
InChIKeyBLMRRPHIUPETSO-ODAZUNGQSA-N
XLogP2.18
TPSA133.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl (2R)-2-(dibenzylamino)-3-phenylpropanoate
CID 36689310
(2S)-2-amino-3-hydroxypropanoic acid;benzyl carbamate
CID 67874309
2-amino-3-(hydroxymethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 174396702
benzyl (2S)-2-(dibenzylamino)-5-oxopentanoate
CID 10993087
(2R)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoic acid
CID 57323834
1-O-benzyl 4-O-tert-butyl 2-(dibenzylamino)butanedioate
CID 22956966
(2R)-2-aminopentanedioic acid;benzyl (4R)-4-(dibenzylamino)-5-oxohexanoate
CID 164987859
benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate
CID 11280665
(6S)-2,6-diamino-7-oxo-7-phenylmethoxyheptanoic acid
CID 70487944
benzyl 2,3-diaminopropanoate
CID 19891176
benzyl (2S)-2-(dibenzylamino)-6-piperidin-1-ylhexanoate
CID 24754448
benzenesulfonic acid;benzyl 2-amino-3-hydroxypropanoate
CID 13191980

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-hydroxypropanoic acid;benzyl (2S)-2-(dibenzylamino)-3-hydroxypropanoate?
The IUPAC name of (2S)-2-amino-3-hydroxypropanoic acid;benzyl (2S)-2-(dibenzylamino)-3-hydroxypropanoate (CID 157386545) is (2S)-2-amino-3-hydroxypropanoic acid;benzyl (2S)-2-(dibenzylamino)-3-hydroxypropanoate.
What is the SMILES notation for (2S)-2-amino-3-hydroxypropanoic acid;benzyl (2S)-2-(dibenzylamino)-3-hydroxypropanoate?
The canonical SMILES for (2S)-2-amino-3-hydroxypropanoic acid;benzyl (2S)-2-(dibenzylamino)-3-hydroxypropanoate is N[C@@H](CO)C(=O)O.O=C(OCc1ccccc1)[C@H](CO)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-3-hydroxypropanoic acid;benzyl (2S)-2-(dibenzylamino)-3-hydroxypropanoate?
The InChIKey is BLMRRPHIUPETSO-ODAZUNGQSA-N. The full InChI is InChI=1S/C24H25NO3.C3H7NO3/c26-18-23(24(27)28-19-22-14-8-3-9-15-22)25(16-20-10-4-1-5-11-20)17-21-12-6-2-7-13-21;4-2(1-5)3(6)7/h1-15,23,26H,16-19H2;2,5H,1,4H2,(H,6,7)/t23-;2-/m00/s1.
What are the key properties of (2S)-2-amino-3-hydroxypropanoic acid;benzyl (2S)-2-(dibenzylamino)-3-hydroxypropanoate?
(2S)-2-amino-3-hydroxypropanoic acid;benzyl (2S)-2-(dibenzylamino)-3-hydroxypropanoate has a molecular weight of 480.56 g/mol, XLogP of 2.18, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-hydroxypropanoic acid;benzyl (2S)-2-(dibenzylamino)-3-hydroxypropanoate is sourced from PubChem (CID 157386545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).