tert-butyl (2S)-2-[(3-oxo-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate

C19H27NO4 — CID 11348180

IUPACtert-butyl (2S)-2-[(3-oxo-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate
SMILESC=CCOC(=O)CCN[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO4/c1-5-13-23-17(21)11-12-20-16(18(22)24-19(2,3)4)14-15-9-7-6-8-10-15/h5-10,16,20H,1,11-14H2,2-4H3/t16-/m0/s1
InChIKeyWCPYUDGBFIRLAZ-INIZCTEOSA-N
MW333.43 g/mol
LogP2.65
Rot. Bonds9

About tert-butyl (2S)-2-[(3-oxo-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate

tert-butyl (2S)-2-[(3-oxo-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate (PubChem CID 11348180) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3-oxo-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3-oxo-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate
PubChem CID11348180
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Nametert-butyl (2S)-2-[(3-oxo-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate
SMILESC=CCOC(=O)CCN[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO4/c1-5-13-23-17(21)11-12-20-16(18(22)24-19(2,3)4)14-15-9-7-6-8-10-15/h5-10,16,20H,1,11-14H2,2-4H3/t16-/m0/s1
InChIKeyWCPYUDGBFIRLAZ-INIZCTEOSA-N
XLogP2.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-3-phenyl-2-(prop-2-enylamino)propanoate
CID 102580746
(2S)-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-phenylpropanoic acid
CID 10708863
prop-2-enyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 123190001
(E)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]but-2-enoic acid
CID 22850511
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid
CID 46867571
tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 166781222
tert-butyl (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane
CID 159183112
ethyl 3-phenyl-2-(prop-2-enylamino)propanoate
CID 55063338
tert-butyl 3-phenyl-2-(sulfamoylamino)propanoate
CID 115756313
methyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]butanoate
CID 10687240
tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11130916

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3-oxo-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-[(3-oxo-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate (CID 11348180) is tert-butyl (2S)-2-[(3-oxo-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(3-oxo-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-[(3-oxo-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate is C=CCOC(=O)CCN[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(3-oxo-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate?
The InChIKey is WCPYUDGBFIRLAZ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27NO4/c1-5-13-23-17(21)11-12-20-16(18(22)24-19(2,3)4)14-15-9-7-6-8-10-15/h5-10,16,20H,1,11-14H2,2-4H3/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3-oxo-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate?
tert-butyl (2S)-2-[(3-oxo-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate has a molecular weight of 333.43 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3-oxo-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 11348180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).