tert-butyl (2S)-3-(2-hydroxyethoxy)-2-(phenylmethoxycarbonylamino)propanoate

C17H25NO6 — CID 67681906

IUPACtert-butyl (2S)-3-(2-hydroxyethoxy)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@H](COCCO)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO6/c1-17(2,3)24-15(20)14(12-22-10-9-19)18-16(21)23-11-13-7-5-4-6-8-13/h4-8,14,19H,9-12H2,1-3H3,(H,18,21)/t14-/m0/s1
InChIKeyISMJGVDACMKKBW-AWEZNQCLSA-N
MW339.39 g/mol
LogP1.63
Rot. Bonds8

About tert-butyl (2S)-3-(2-hydroxyethoxy)-2-(phenylmethoxycarbonylamino)propanoate

tert-butyl (2S)-3-(2-hydroxyethoxy)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 67681906) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is tert-butyl (2S)-3-(2-hydroxyethoxy)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-(2-hydroxyethoxy)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID67681906
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Nametert-butyl (2S)-3-(2-hydroxyethoxy)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@H](COCCO)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO6/c1-17(2,3)24-15(20)14(12-22-10-9-19)18-16(21)23-11-13-7-5-4-6-8-13/h4-8,14,19H,9-12H2,1-3H3,(H,18,21)/t14-/m0/s1
InChIKeyISMJGVDACMKKBW-AWEZNQCLSA-N
XLogP1.63
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 150014551
tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
CID 140830788
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoate
CID 150767368
tert-butyl 4-(methoxymethoxy)-2-(phenylmethoxycarbonylamino)butanoate
CID 141053861
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
(2S)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 135236648
methyl (2S)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 66652292
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
tert-butyl 2-(phenylmethoxycarbonylamino)-5-sulfanylpentanoate
CID 18957231

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-(2-hydroxyethoxy)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of tert-butyl (2S)-3-(2-hydroxyethoxy)-2-(phenylmethoxycarbonylamino)propanoate (CID 67681906) is tert-butyl (2S)-3-(2-hydroxyethoxy)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for tert-butyl (2S)-3-(2-hydroxyethoxy)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for tert-butyl (2S)-3-(2-hydroxyethoxy)-2-(phenylmethoxycarbonylamino)propanoate is CC(C)(C)OC(=O)[C@H](COCCO)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (2S)-3-(2-hydroxyethoxy)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is ISMJGVDACMKKBW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25NO6/c1-17(2,3)24-15(20)14(12-22-10-9-19)18-16(21)23-11-13-7-5-4-6-8-13/h4-8,14,19H,9-12H2,1-3H3,(H,18,21)/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-3-(2-hydroxyethoxy)-2-(phenylmethoxycarbonylamino)propanoate?
tert-butyl (2S)-3-(2-hydroxyethoxy)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 339.39 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-(2-hydroxyethoxy)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 67681906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).