2,3,4-trihydroxybutyl 3-phenyl-2-(undec-10-enylamino)propanoate

C24H39NO5 — CID 91168859

IUPAC2,3,4-trihydroxybutyl 3-phenyl-2-(undec-10-enylamino)propanoate
SMILESC=CCCCCCCCCCNC(Cc1ccccc1)C(=O)OCC(O)C(O)CO
InChIInChI=1S/C24H39NO5/c1-2-3-4-5-6-7-8-9-13-16-25-21(17-20-14-11-10-12-15-20)24(29)30-19-23(28)22(27)18-26/h2,10-12,14-15,21-23,25-28H,1,3-9,13,16-19H2
InChIKeyOOYVKSOWUMLKMM-UHFFFAOYSA-N
MW421.58 g/mol
LogP2.75
Rot. Bonds18

About 2,3,4-trihydroxybutyl 3-phenyl-2-(undec-10-enylamino)propanoate

2,3,4-trihydroxybutyl 3-phenyl-2-(undec-10-enylamino)propanoate (PubChem CID 91168859) has the molecular formula C24H39NO5 and a molecular weight of 421.58 g/mol. Its IUPAC name is 2,3,4-trihydroxybutyl 3-phenyl-2-(undec-10-enylamino)propanoate.

Molecular Properties

Compound Name2,3,4-trihydroxybutyl 3-phenyl-2-(undec-10-enylamino)propanoate
PubChem CID91168859
Molecular FormulaC24H39NO5
Molecular Weight421.58 g/mol
Exact Mass421.28
IUPAC Name2,3,4-trihydroxybutyl 3-phenyl-2-(undec-10-enylamino)propanoate
SMILESC=CCCCCCCCCCNC(Cc1ccccc1)C(=O)OCC(O)C(O)CO
InChIInChI=1S/C24H39NO5/c1-2-3-4-5-6-7-8-9-13-16-25-21(17-20-14-11-10-12-15-20)24(29)30-19-23(28)22(27)18-26/h2,10-12,14-15,21-23,25-28H,1,3-9,13,16-19H2
InChIKeyOOYVKSOWUMLKMM-UHFFFAOYSA-N
XLogP2.75
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-2-(undec-10-enylamino)propanoic acid
CID 90830081
3-phenyl-2-[[3-phenyl-2-(undec-10-enoylamino)propanoyl]amino]propanoic acid
CID 70673825
ethyl 3-phenyl-2-(prop-2-enylamino)propanoate
CID 55063338
3-[[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propane-1-sulfonic acid
CID 59771694
[(2S,3R)-4-(hex-5-enylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 66606024
(2S)-2-(hex-5-enoylamino)-3-phenylpropanoic acid
CID 119366534
(2S)-3-phenyl-2-[[(3S,4R)-3,4,5-trihydroxy-2-oxopentyl]amino]propanoic acid
CID 101371035
tert-butyl (2S)-3-phenyl-2-(prop-2-enylamino)propanoate
CID 102580746
benzyl carbamate;pent-4-en-1-ol
CID 155699875
2-(pentylamino)-3-phenylpropanoic acid;hydrate
CID 175282297
[(2S)-2-amino-3-phenylpropanoyl] undec-10-enoate
CID 174650477
methyl 2-[(2-hydroxy-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate
CID 90084134

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trihydroxybutyl 3-phenyl-2-(undec-10-enylamino)propanoate?
The IUPAC name of 2,3,4-trihydroxybutyl 3-phenyl-2-(undec-10-enylamino)propanoate (CID 91168859) is 2,3,4-trihydroxybutyl 3-phenyl-2-(undec-10-enylamino)propanoate.
What is the SMILES notation for 2,3,4-trihydroxybutyl 3-phenyl-2-(undec-10-enylamino)propanoate?
The canonical SMILES for 2,3,4-trihydroxybutyl 3-phenyl-2-(undec-10-enylamino)propanoate is C=CCCCCCCCCCNC(Cc1ccccc1)C(=O)OCC(O)C(O)CO.
What is the InChIKey of 2,3,4-trihydroxybutyl 3-phenyl-2-(undec-10-enylamino)propanoate?
The InChIKey is OOYVKSOWUMLKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO5/c1-2-3-4-5-6-7-8-9-13-16-25-21(17-20-14-11-10-12-15-20)24(29)30-19-23(28)22(27)18-26/h2,10-12,14-15,21-23,25-28H,1,3-9,13,16-19H2.
What are the key properties of 2,3,4-trihydroxybutyl 3-phenyl-2-(undec-10-enylamino)propanoate?
2,3,4-trihydroxybutyl 3-phenyl-2-(undec-10-enylamino)propanoate has a molecular weight of 421.58 g/mol, XLogP of 2.75, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trihydroxybutyl 3-phenyl-2-(undec-10-enylamino)propanoate is sourced from PubChem (CID 91168859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).