(3S)-2-amino-3,4-bis(phenylmethoxy)butanenitrile

C18H20N2O2 — CID 142485430

IUPAC(3S)-2-amino-3,4-bis(phenylmethoxy)butanenitrile
SMILESN#CC(N)[C@@H](COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C18H20N2O2/c19-11-17(20)18(22-13-16-9-5-2-6-10-16)14-21-12-15-7-3-1-4-8-15/h1-10,17-18H,12-14,20H2/t17?,18-/m1/s1
InChIKeyRMAXTAJMFAIXOQ-QRWMCTBCSA-N
MW296.37 g/mol
LogP2.64
Rot. Bonds8

About (3S)-2-amino-3,4-bis(phenylmethoxy)butanenitrile

(3S)-2-amino-3,4-bis(phenylmethoxy)butanenitrile (PubChem CID 142485430) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is (3S)-2-amino-3,4-bis(phenylmethoxy)butanenitrile.

Molecular Properties

Compound Name(3S)-2-amino-3,4-bis(phenylmethoxy)butanenitrile
PubChem CID142485430
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name(3S)-2-amino-3,4-bis(phenylmethoxy)butanenitrile
SMILESN#CC(N)[C@@H](COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C18H20N2O2/c19-11-17(20)18(22-13-16-9-5-2-6-10-16)14-21-12-15-7-3-1-4-8-15/h1-10,17-18H,12-14,20H2/t17?,18-/m1/s1
InChIKeyRMAXTAJMFAIXOQ-QRWMCTBCSA-N
XLogP2.64
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S)-2-(benzylamino)-3,4-bis(phenylmethoxy)butanenitrile
CID 11825219
[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene
CID 99647470
(2R,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexan-1-ol
CID 122226978
(2R,3S)-2-hydroxy-4-phenyl-3-phenylmethoxybutanenitrile
CID 100997655
(2S,3S)-2,4-bis(phenylmethoxy)butane-1,3-diol
CID 14303090
N-benzyl-N-[(2S,3S)-1,3,4-tris(phenylmethoxy)butan-2-yl]hydroxylamine
CID 12964018
(2R,3S,4S,5R)-1,6-bis[(4-methylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol
CID 3011280
(1R,2S)-N-benzyl-1-phenyl-2,3-bis(phenylmethoxy)propan-1-amine
CID 11812191
2,5-bis[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol
CID 18358352
1-phenyl-3-phenylmethoxypropan-2-amine
CID 12815227
(2R,3R)-4-[6-[(2R,3R)-4-hydroxy-2,3-bis(phenylmethoxy)butoxy]hexa-2,4-diynoxy]-2,3-bis(phenylmethoxy)butan-1-ol
CID 101162331
1-methoxy-4-[[(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-1,2,5,6-tetrakis(phenylmethoxy)hexan-3-yl]oxymethyl]benzene
CID 10985612

Frequently Asked Questions

What is the IUPAC name of (3S)-2-amino-3,4-bis(phenylmethoxy)butanenitrile?
The IUPAC name of (3S)-2-amino-3,4-bis(phenylmethoxy)butanenitrile (CID 142485430) is (3S)-2-amino-3,4-bis(phenylmethoxy)butanenitrile.
What is the SMILES notation for (3S)-2-amino-3,4-bis(phenylmethoxy)butanenitrile?
The canonical SMILES for (3S)-2-amino-3,4-bis(phenylmethoxy)butanenitrile is N#CC(N)[C@@H](COCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (3S)-2-amino-3,4-bis(phenylmethoxy)butanenitrile?
The InChIKey is RMAXTAJMFAIXOQ-QRWMCTBCSA-N. The full InChI is InChI=1S/C18H20N2O2/c19-11-17(20)18(22-13-16-9-5-2-6-10-16)14-21-12-15-7-3-1-4-8-15/h1-10,17-18H,12-14,20H2/t17?,18-/m1/s1.
What are the key properties of (3S)-2-amino-3,4-bis(phenylmethoxy)butanenitrile?
(3S)-2-amino-3,4-bis(phenylmethoxy)butanenitrile has a molecular weight of 296.37 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-amino-3,4-bis(phenylmethoxy)butanenitrile is sourced from PubChem (CID 142485430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).