tert-butyl (2S)-2-(amino-cyano-hydroxymethyl)-4-phenylbutanoate

C16H22N2O3 — CID 150595210

IUPACtert-butyl (2S)-2-(amino-cyano-hydroxymethyl)-4-phenylbutanoate
SMILESCC(C)(C)OC(=O)[C@@H](CCc1ccccc1)C(N)(O)C#N
InChIInChI=1S/C16H22N2O3/c1-15(2,3)21-14(19)13(16(18,20)11-17)10-9-12-7-5-4-6-8-12/h4-8,13,20H,9-10,18H2,1-3H3/t13-,16?/m1/s1
InChIKeyIQRZGFKYLMUYFY-JBZHPUCOSA-N
MW290.36 g/mol
LogP1.75
Rot. Bonds5

About tert-butyl (2S)-2-(amino-cyano-hydroxymethyl)-4-phenylbutanoate

tert-butyl (2S)-2-(amino-cyano-hydroxymethyl)-4-phenylbutanoate (PubChem CID 150595210) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is tert-butyl (2S)-2-(amino-cyano-hydroxymethyl)-4-phenylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(amino-cyano-hydroxymethyl)-4-phenylbutanoate
PubChem CID150595210
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nametert-butyl (2S)-2-(amino-cyano-hydroxymethyl)-4-phenylbutanoate
SMILESCC(C)(C)OC(=O)[C@@H](CCc1ccccc1)C(N)(O)C#N
InChIInChI=1S/C16H22N2O3/c1-15(2,3)21-14(19)13(16(18,20)11-17)10-9-12-7-5-4-6-8-12/h4-8,13,20H,9-10,18H2,1-3H3/t13-,16?/m1/s1
InChIKeyIQRZGFKYLMUYFY-JBZHPUCOSA-N
XLogP1.75
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 155669884
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 56923716
ditert-butyl 2-(2-phenylethyl)butanedioate
CID 57202086
2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-phenylbutan-2-yl]amino]acetic acid
CID 54410327
tert-butyl 2-methyl-3-oxo-6-phenylhexanoate
CID 139977690
(2S)-4-methyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-phenylbutan-2-yl]amino]pentanoic acid
CID 15172723
tert-butyl (2R)-4-(benzylamino)-2-methylbutanoate
CID 134965842
(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-2-propan-2-ylhexanoic acid
CID 20658003
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
3-methylpentan-3-yl (2S)-2-amino-4-phenylbutanoate
CID 67623648
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
CID 100968642

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(amino-cyano-hydroxymethyl)-4-phenylbutanoate?
The IUPAC name of tert-butyl (2S)-2-(amino-cyano-hydroxymethyl)-4-phenylbutanoate (CID 150595210) is tert-butyl (2S)-2-(amino-cyano-hydroxymethyl)-4-phenylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-(amino-cyano-hydroxymethyl)-4-phenylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-(amino-cyano-hydroxymethyl)-4-phenylbutanoate is CC(C)(C)OC(=O)[C@@H](CCc1ccccc1)C(N)(O)C#N.
What is the InChIKey of tert-butyl (2S)-2-(amino-cyano-hydroxymethyl)-4-phenylbutanoate?
The InChIKey is IQRZGFKYLMUYFY-JBZHPUCOSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-15(2,3)21-14(19)13(16(18,20)11-17)10-9-12-7-5-4-6-8-12/h4-8,13,20H,9-10,18H2,1-3H3/t13-,16?/m1/s1.
What are the key properties of tert-butyl (2S)-2-(amino-cyano-hydroxymethyl)-4-phenylbutanoate?
tert-butyl (2S)-2-(amino-cyano-hydroxymethyl)-4-phenylbutanoate has a molecular weight of 290.36 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(amino-cyano-hydroxymethyl)-4-phenylbutanoate is sourced from PubChem (CID 150595210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).