tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate

C17H25NO5 — CID 91448999

IUPACtert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate
SMILESCC(O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO5/c1-12(19)14(10-15(20)23-17(2,3)4)18-16(21)22-11-13-8-6-5-7-9-13/h5-9,12,14,19H,10-11H2,1-4H3,(H,18,21)/t12?,14-/m0/s1
InChIKeyRJQIRBMLQSZENY-PYMCNQPYSA-N
MW323.39 g/mol
LogP2.39
Rot. Bonds6

About tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate

tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 91448999) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate
PubChem CID91448999
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Nametert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate
SMILESCC(O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO5/c1-12(19)14(10-15(20)23-17(2,3)4)18-16(21)22-11-13-8-6-5-7-9-13/h5-9,12,14,19H,10-11H2,1-4H3,(H,18,21)/t12?,14-/m0/s1
InChIKeyRJQIRBMLQSZENY-PYMCNQPYSA-N
XLogP2.39
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate
CID 50994238
[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-triphenylphosphanium
CID 57337382
tert-butyl (3S)-4-chloro-4-nitroso-3-(phenylmethoxycarbonylamino)butanoate
CID 90977014
tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 54562701
(3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 70496555
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 67577178
methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 71742201
tert-butyl 5-methyl-3-oxo-4-(phenylmethoxycarbonylamino)hexanoate
CID 21219327
tert-butyl 3-[[(2R)-2-chloro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-fluoro-4-hydroxypentanoate
CID 69341696
benzyl N-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 77305270
benzyl N-[(2S,3R)-3-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxobutan-2-yl]carbamate
CID 131878189

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate (CID 91448999) is tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate is CC(O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is RJQIRBMLQSZENY-PYMCNQPYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-12(19)14(10-15(20)23-17(2,3)4)18-16(21)22-11-13-8-6-5-7-9-13/h5-9,12,14,19H,10-11H2,1-4H3,(H,18,21)/t12?,14-/m0/s1.
What are the key properties of tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate?
tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 323.39 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 91448999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).