tert-butyl (2S,3R)-2-[(1R)-1-hydroxyethyl]-3-[[(1R)-1-phenylethyl]-prop-2-enylamino]pent-4-enoate

C22H33NO3 — CID 10991994

IUPACtert-butyl (2S,3R)-2-[(1R)-1-hydroxyethyl]-3-[[(1R)-1-phenylethyl]-prop-2-enylamino]pent-4-enoate
SMILESC=CCN([C@H](C)c1ccccc1)[C@H](C=C)[C@H](C(=O)OC(C)(C)C)[C@@H](C)O
InChIInChI=1S/C22H33NO3/c1-8-15-23(16(3)18-13-11-10-12-14-18)19(9-2)20(17(4)24)21(25)26-22(5,6)7/h8-14,16-17,19-20,24H,1-2,15H2,3-7H3/t16-,17-,19-,20-/m1/s1
InChIKeyRJYUCRVXTKCDAU-HNBVOPMISA-N
MW359.51 g/mol
LogP4.13
Rot. Bonds9

About tert-butyl (2S,3R)-2-[(1R)-1-hydroxyethyl]-3-[[(1R)-1-phenylethyl]-prop-2-enylamino]pent-4-enoate

tert-butyl (2S,3R)-2-[(1R)-1-hydroxyethyl]-3-[[(1R)-1-phenylethyl]-prop-2-enylamino]pent-4-enoate (PubChem CID 10991994) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-[(1R)-1-hydroxyethyl]-3-[[(1R)-1-phenylethyl]-prop-2-enylamino]pent-4-enoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-[(1R)-1-hydroxyethyl]-3-[[(1R)-1-phenylethyl]-prop-2-enylamino]pent-4-enoate
PubChem CID10991994
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Nametert-butyl (2S,3R)-2-[(1R)-1-hydroxyethyl]-3-[[(1R)-1-phenylethyl]-prop-2-enylamino]pent-4-enoate
SMILESC=CCN([C@H](C)c1ccccc1)[C@H](C=C)[C@H](C(=O)OC(C)(C)C)[C@@H](C)O
InChIInChI=1S/C22H33NO3/c1-8-15-23(16(3)18-13-11-10-12-14-18)19(9-2)20(17(4)24)21(25)26-22(5,6)7/h8-14,16-17,19-20,24H,1-2,15H2,3-7H3/t16-,17-,19-,20-/m1/s1
InChIKeyRJYUCRVXTKCDAU-HNBVOPMISA-N
XLogP4.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-phenyl-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]propanoate
CID 86755237
tert-butyl (E,3R)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]hex-4-enoate
CID 10980402
ethyl (3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]butanoate
CID 11161693
(3S)-3-methyl-4-phenyl-4-[[(1R)-1-phenylethyl]-prop-2-enylamino]butan-2-one
CID 54367902
3-[1-phenylethyl(prop-2-enyl)amino]pent-4-enoic acid
CID 70279738
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxybutanoate
CID 11089968
tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enylhept-6-enoate
CID 135033167
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736615
tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736616
1-phenylethyl(prop-2-enyl)carbamic acid
CID 57372880
tert-butyl 2-amino-3-phenylpent-4-enoate
CID 154715254
tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-phenyl-2-sulfanylpropanoate
CID 102383915

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-[(1R)-1-hydroxyethyl]-3-[[(1R)-1-phenylethyl]-prop-2-enylamino]pent-4-enoate?
The IUPAC name of tert-butyl (2S,3R)-2-[(1R)-1-hydroxyethyl]-3-[[(1R)-1-phenylethyl]-prop-2-enylamino]pent-4-enoate (CID 10991994) is tert-butyl (2S,3R)-2-[(1R)-1-hydroxyethyl]-3-[[(1R)-1-phenylethyl]-prop-2-enylamino]pent-4-enoate.
What is the SMILES notation for tert-butyl (2S,3R)-2-[(1R)-1-hydroxyethyl]-3-[[(1R)-1-phenylethyl]-prop-2-enylamino]pent-4-enoate?
The canonical SMILES for tert-butyl (2S,3R)-2-[(1R)-1-hydroxyethyl]-3-[[(1R)-1-phenylethyl]-prop-2-enylamino]pent-4-enoate is C=CCN([C@H](C)c1ccccc1)[C@H](C=C)[C@H](C(=O)OC(C)(C)C)[C@@H](C)O.
What is the InChIKey of tert-butyl (2S,3R)-2-[(1R)-1-hydroxyethyl]-3-[[(1R)-1-phenylethyl]-prop-2-enylamino]pent-4-enoate?
The InChIKey is RJYUCRVXTKCDAU-HNBVOPMISA-N. The full InChI is InChI=1S/C22H33NO3/c1-8-15-23(16(3)18-13-11-10-12-14-18)19(9-2)20(17(4)24)21(25)26-22(5,6)7/h8-14,16-17,19-20,24H,1-2,15H2,3-7H3/t16-,17-,19-,20-/m1/s1.
What are the key properties of tert-butyl (2S,3R)-2-[(1R)-1-hydroxyethyl]-3-[[(1R)-1-phenylethyl]-prop-2-enylamino]pent-4-enoate?
tert-butyl (2S,3R)-2-[(1R)-1-hydroxyethyl]-3-[[(1R)-1-phenylethyl]-prop-2-enylamino]pent-4-enoate has a molecular weight of 359.51 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-[(1R)-1-hydroxyethyl]-3-[[(1R)-1-phenylethyl]-prop-2-enylamino]pent-4-enoate is sourced from PubChem (CID 10991994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).