tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate

C15H21NO4 — CID 81004591

IUPACtert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
SMILESC[C@@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H21NO4/c1-11(13(17)20-15(2,3)4)16-14(18)19-10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,16,18)/t11-/m1/s1
InChIKeyLJXHKMRSUAFQMR-LLVKDONJSA-N
MW279.34 g/mol
LogP2.64
Rot. Bonds4

About tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate

tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 81004591) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID81004591
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Nametert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
SMILESC[C@@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H21NO4/c1-11(13(17)20-15(2,3)4)16-14(18)19-10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,16,18)/t11-/m1/s1
InChIKeyLJXHKMRSUAFQMR-LLVKDONJSA-N
XLogP2.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 54562701
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
2-(phenylmethoxycarbonylamino)ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156835535
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
CID 140830788
tert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate;tert-butyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate;molecular hydrogen
CID 158394457
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate (CID 81004591) is tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate is C[C@@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is LJXHKMRSUAFQMR-LLVKDONJSA-N. The full InChI is InChI=1S/C15H21NO4/c1-11(13(17)20-15(2,3)4)16-14(18)19-10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,16,18)/t11-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate?
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 279.34 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 81004591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).