tert-butyl (3S)-3-amino-4-methyl-2-phenylmethoxypentanoate

C17H27NO3 — CID 67771240

IUPACtert-butyl (3S)-3-amino-4-methyl-2-phenylmethoxypentanoate
SMILESCC(C)[C@H](N)C(OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO3/c1-12(2)14(18)15(16(19)21-17(3,4)5)20-11-13-9-7-6-8-10-13/h6-10,12,14-15H,11,18H2,1-5H3/t14-,15?/m0/s1
InChIKeyTVVVRRMHPOIXGO-MLCCFXAWSA-N
MW293.41 g/mol
LogP2.90
Rot. Bonds6

About tert-butyl (3S)-3-amino-4-methyl-2-phenylmethoxypentanoate

tert-butyl (3S)-3-amino-4-methyl-2-phenylmethoxypentanoate (PubChem CID 67771240) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is tert-butyl (3S)-3-amino-4-methyl-2-phenylmethoxypentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-amino-4-methyl-2-phenylmethoxypentanoate
PubChem CID67771240
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Nametert-butyl (3S)-3-amino-4-methyl-2-phenylmethoxypentanoate
SMILESCC(C)[C@H](N)C(OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO3/c1-12(2)14(18)15(16(19)21-17(3,4)5)20-11-13-9-7-6-8-10-13/h6-10,12,14-15H,11,18H2,1-5H3/t14-,15?/m0/s1
InChIKeyTVVVRRMHPOIXGO-MLCCFXAWSA-N
XLogP2.90
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-methyl-2-phenylmethoxybutanoate
CID 13289114
methyl (2S)-3-methyl-2-phenylmethoxybutanoate
CID 11096185
4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate
CID 167202522
ditert-butyl 2-[(1R,2S)-1-hydroxy-2-phenyl-2-phenylmethoxyethyl]propanedioate
CID 10972261
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
tert-butyl (2S)-3-amino-2-hydroxy-4-phenylmethoxybutanoate
CID 71433233
[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-phenylmethoxypropanoate
CID 142213101
[(2R,3S)-3-methyl-1-[[(2R)-3-methyl-1-[(2S)-1-[[(2S)-3-methyl-1-[(2R,3S)-3-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]oxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2S)-2-phenylmethoxypropanoyl]amino]butanoate
CID 45273076
methyl (2S,3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoate
CID 102008940
[2-[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-2-oxoethoxy]-2-oxoethyl] 2-phenylmethoxypropanoate
CID 142213102

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-amino-4-methyl-2-phenylmethoxypentanoate?
The IUPAC name of tert-butyl (3S)-3-amino-4-methyl-2-phenylmethoxypentanoate (CID 67771240) is tert-butyl (3S)-3-amino-4-methyl-2-phenylmethoxypentanoate.
What is the SMILES notation for tert-butyl (3S)-3-amino-4-methyl-2-phenylmethoxypentanoate?
The canonical SMILES for tert-butyl (3S)-3-amino-4-methyl-2-phenylmethoxypentanoate is CC(C)[C@H](N)C(OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-amino-4-methyl-2-phenylmethoxypentanoate?
The InChIKey is TVVVRRMHPOIXGO-MLCCFXAWSA-N. The full InChI is InChI=1S/C17H27NO3/c1-12(2)14(18)15(16(19)21-17(3,4)5)20-11-13-9-7-6-8-10-13/h6-10,12,14-15H,11,18H2,1-5H3/t14-,15?/m0/s1.
What are the key properties of tert-butyl (3S)-3-amino-4-methyl-2-phenylmethoxypentanoate?
tert-butyl (3S)-3-amino-4-methyl-2-phenylmethoxypentanoate has a molecular weight of 293.41 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-amino-4-methyl-2-phenylmethoxypentanoate is sourced from PubChem (CID 67771240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).