3-phenyl-2-(undec-10-enylamino)propanoic acid

C20H31NO2 — CID 90830081

IUPAC3-phenyl-2-(undec-10-enylamino)propanoic acid
SMILESC=CCCCCCCCCCNC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H31NO2/c1-2-3-4-5-6-7-8-9-13-16-21-19(20(22)23)17-18-14-11-10-12-15-18/h2,10-12,14-15,19,21H,1,3-9,13,16-17H2,(H,22,23)
InChIKeyLOCWWPRKTDFJTD-UHFFFAOYSA-N
MW317.47 g/mol
LogP4.58
Rot. Bonds14

About 3-phenyl-2-(undec-10-enylamino)propanoic acid

3-phenyl-2-(undec-10-enylamino)propanoic acid (PubChem CID 90830081) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is 3-phenyl-2-(undec-10-enylamino)propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-(undec-10-enylamino)propanoic acid
PubChem CID90830081
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name3-phenyl-2-(undec-10-enylamino)propanoic acid
SMILESC=CCCCCCCCCCNC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H31NO2/c1-2-3-4-5-6-7-8-9-13-16-21-19(20(22)23)17-18-14-11-10-12-15-18/h2,10-12,14-15,19,21H,1,3-9,13,16-17H2,(H,22,23)
InChIKeyLOCWWPRKTDFJTD-UHFFFAOYSA-N
XLogP4.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2,3,4-trihydroxybutyl 3-phenyl-2-(undec-10-enylamino)propanoate
CID 91168859
3-phenyl-2-[[3-phenyl-2-(undec-10-enoylamino)propanoyl]amino]propanoic acid
CID 70673825
(2S)-2-(hex-5-enoylamino)-3-phenylpropanoic acid
CID 119366534
2-(pentylamino)-3-phenylpropanoic acid;hydrate
CID 175282297
(2S)-2-(3-oxopent-4-enylamino)-3-phenylpropanoic acid
CID 57269541
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
(2S)-2-(ethenylamino)-3-phenylpropanoic acid;hydrobromide
CID 67919740
(2S)-2-(but-3-enoylamino)-3-phenylpropanoic acid
CID 62678160
(2S)-2-(ethylsulfanylmethylamino)-3-phenylpropanoic acid
CID 67703263
(2S)-2-(hexylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 54571397
(2S)-2-(hept-6-en-3-ylamino)-3-phenylpropanoic acid
CID 122037658
3-phenyl-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoic acid
CID 20643463

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-(undec-10-enylamino)propanoic acid?
The IUPAC name of 3-phenyl-2-(undec-10-enylamino)propanoic acid (CID 90830081) is 3-phenyl-2-(undec-10-enylamino)propanoic acid.
What is the SMILES notation for 3-phenyl-2-(undec-10-enylamino)propanoic acid?
The canonical SMILES for 3-phenyl-2-(undec-10-enylamino)propanoic acid is C=CCCCCCCCCCNC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-phenyl-2-(undec-10-enylamino)propanoic acid?
The InChIKey is LOCWWPRKTDFJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2/c1-2-3-4-5-6-7-8-9-13-16-21-19(20(22)23)17-18-14-11-10-12-15-18/h2,10-12,14-15,19,21H,1,3-9,13,16-17H2,(H,22,23).
What are the key properties of 3-phenyl-2-(undec-10-enylamino)propanoic acid?
3-phenyl-2-(undec-10-enylamino)propanoic acid has a molecular weight of 317.47 g/mol, XLogP of 4.58, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-(undec-10-enylamino)propanoic acid is sourced from PubChem (CID 90830081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).