tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate

C16H23NO5 — CID 54562701

IUPACtert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
SMILESC[C@H](O)[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO5/c1-11(18)13(14(19)22-16(2,3)4)17-15(20)21-10-12-8-6-5-7-9-12/h5-9,11,13,18H,10H2,1-4H3,(H,17,20)/t11-,13-/m0/s1
InChIKeyZRQUTSHDNGTITM-AAEUAGOBSA-N
MW309.36 g/mol
LogP2.00
Rot. Bonds5

About tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate

tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 54562701) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID54562701
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Nametert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
SMILESC[C@H](O)[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO5/c1-11(18)13(14(19)22-16(2,3)4)17-15(20)21-10-12-8-6-5-7-9-12/h5-9,11,13,18H,10H2,1-4H3,(H,17,20)/t11-,13-/m0/s1
InChIKeyZRQUTSHDNGTITM-AAEUAGOBSA-N
XLogP2.00
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
benzyl N-[(2S,3R)-3-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxobutan-2-yl]carbamate
CID 131878189
tert-butyl (2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoate
CID 102009999
tert-butyl (E,2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)hex-4-enoate
CID 101148266
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
tert-butyl (2S,3R)-5-bromo-3-methyl-2-(phenylmethoxycarbonylamino)hex-5-enoate
CID 101220368
tert-butyl 5-methyl-3-oxo-4-(phenylmethoxycarbonylamino)hexanoate
CID 21219327
tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate
CID 91448999
2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]pent-4-enoic acid
CID 14354258
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458
tert-butyl (2R)-3-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 66843039
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate (CID 54562701) is tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate is C[C@H](O)[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is ZRQUTSHDNGTITM-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H23NO5/c1-11(18)13(14(19)22-16(2,3)4)17-15(20)21-10-12-8-6-5-7-9-12/h5-9,11,13,18H,10H2,1-4H3,(H,17,20)/t11-,13-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate?
tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 309.36 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 54562701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).