tert-butyl 4-(phenylmethoxycarbonylamino)-3-(prop-2-enylamino)butanoate

C19H28N2O4 — CID 101273150

IUPACtert-butyl 4-(phenylmethoxycarbonylamino)-3-(prop-2-enylamino)butanoate
SMILESC=CCNC(CNC(=O)OCc1ccccc1)CC(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O4/c1-5-11-20-16(12-17(22)25-19(2,3)4)13-21-18(23)24-14-15-9-7-6-8-10-15/h5-10,16,20H,1,11-14H2,2-4H3,(H,21,23)
InChIKeyORYYEWRABDIISX-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.79
Rot. Bonds9

About tert-butyl 4-(phenylmethoxycarbonylamino)-3-(prop-2-enylamino)butanoate

tert-butyl 4-(phenylmethoxycarbonylamino)-3-(prop-2-enylamino)butanoate (PubChem CID 101273150) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is tert-butyl 4-(phenylmethoxycarbonylamino)-3-(prop-2-enylamino)butanoate.

Molecular Properties

Compound Nametert-butyl 4-(phenylmethoxycarbonylamino)-3-(prop-2-enylamino)butanoate
PubChem CID101273150
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Nametert-butyl 4-(phenylmethoxycarbonylamino)-3-(prop-2-enylamino)butanoate
SMILESC=CCNC(CNC(=O)OCc1ccccc1)CC(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O4/c1-5-11-20-16(12-17(22)25-19(2,3)4)13-21-18(23)24-14-15-9-7-6-8-10-15/h5-10,16,20H,1,11-14H2,2-4H3,(H,21,23)
InChIKeyORYYEWRABDIISX-UHFFFAOYSA-N
XLogP2.79
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2R)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 59199757
tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate
CID 91448999
tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1-(phenylmethoxycarbonylamino)propan-2-yl]amino]acetate
CID 23510759
tert-butyl (2S)-3-phenyl-2-(prop-2-enylamino)propanoate
CID 102580746
benzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate
CID 59366972
benzyl N-[3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 86731707
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
benzyl (2S)-2-(prop-2-enylamino)propanoate
CID 10922005
benzyl N-[(2R,3S)-2,3-dihydroxypent-4-enyl]carbamate
CID 14701263
6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate
CID 50994238
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;3-methoxyprop-1-ene
CID 153402053
[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-triphenylphosphanium
CID 57337382

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(phenylmethoxycarbonylamino)-3-(prop-2-enylamino)butanoate?
The IUPAC name of tert-butyl 4-(phenylmethoxycarbonylamino)-3-(prop-2-enylamino)butanoate (CID 101273150) is tert-butyl 4-(phenylmethoxycarbonylamino)-3-(prop-2-enylamino)butanoate.
What is the SMILES notation for tert-butyl 4-(phenylmethoxycarbonylamino)-3-(prop-2-enylamino)butanoate?
The canonical SMILES for tert-butyl 4-(phenylmethoxycarbonylamino)-3-(prop-2-enylamino)butanoate is C=CCNC(CNC(=O)OCc1ccccc1)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(phenylmethoxycarbonylamino)-3-(prop-2-enylamino)butanoate?
The InChIKey is ORYYEWRABDIISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-5-11-20-16(12-17(22)25-19(2,3)4)13-21-18(23)24-14-15-9-7-6-8-10-15/h5-10,16,20H,1,11-14H2,2-4H3,(H,21,23).
What are the key properties of tert-butyl 4-(phenylmethoxycarbonylamino)-3-(prop-2-enylamino)butanoate?
tert-butyl 4-(phenylmethoxycarbonylamino)-3-(prop-2-enylamino)butanoate has a molecular weight of 348.44 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(phenylmethoxycarbonylamino)-3-(prop-2-enylamino)butanoate is sourced from PubChem (CID 101273150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).