[(2S)-2-amino-3-phenylpropanoyl] undec-10-enoate

C20H29NO3 — CID 174650477

IUPAC[(2S)-2-amino-3-phenylpropanoyl] undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C20H29NO3/c1-2-3-4-5-6-7-8-12-15-19(22)24-20(23)18(21)16-17-13-10-9-11-14-17/h2,9-11,13-14,18H,1,3-8,12,15-16,21H2/t18-/m0/s1
InChIKeyVLUAQGTWNTUWOY-SFHVURJKSA-N
MW331.46 g/mol
LogP3.93
Rot. Bonds12

About [(2S)-2-amino-3-phenylpropanoyl] undec-10-enoate

[(2S)-2-amino-3-phenylpropanoyl] undec-10-enoate (PubChem CID 174650477) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is [(2S)-2-amino-3-phenylpropanoyl] undec-10-enoate.

Molecular Properties

Compound Name[(2S)-2-amino-3-phenylpropanoyl] undec-10-enoate
PubChem CID174650477
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name[(2S)-2-amino-3-phenylpropanoyl] undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C20H29NO3/c1-2-3-4-5-6-7-8-12-15-19(22)24-20(23)18(21)16-17-13-10-9-11-14-17/h2,9-11,13-14,18H,1,3-8,12,15-16,21H2/t18-/m0/s1
InChIKeyVLUAQGTWNTUWOY-SFHVURJKSA-N
XLogP3.93
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2-amino-3-phenylpropanoyl) (Z)-octadec-9-enoate
CID 118354702
3-phenylpropanoyl (2S)-2-amino-3-phenylpropanoate
CID 90751504
[(2S)-2-amino-3-phenylpropanoyl] 4,4-diaminobutanoate
CID 57240480
CID 175525029
CID 175525029
(2S)-2-amino-N-hept-6-enyl-N-methyl-3-phenylpropanamide;hydrochloride
CID 119328123
sodium 4-amino-5-oxo-5-undec-10-enoyloxypentanoate
CID 87121589
[(2S)-2-hydroxy-3-phenylmethoxypropyl] undec-10-enoate
CID 71770260
undec-10-enoyl benzenecarboperoxoate
CID 14098196
benzyl 2-oxonon-8-enoate
CID 150291557
benzyl 2-(oct-7-enoylamino)acetate
CID 71697886
2,3-dihydroxypropanoyl undec-10-enoate
CID 22325969
3-phenylprop-2-enoyl (2S)-2-amino-3-phenylpropanoate
CID 57073283

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-phenylpropanoyl] undec-10-enoate?
The IUPAC name of [(2S)-2-amino-3-phenylpropanoyl] undec-10-enoate (CID 174650477) is [(2S)-2-amino-3-phenylpropanoyl] undec-10-enoate.
What is the SMILES notation for [(2S)-2-amino-3-phenylpropanoyl] undec-10-enoate?
The canonical SMILES for [(2S)-2-amino-3-phenylpropanoyl] undec-10-enoate is C=CCCCCCCCCC(=O)OC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of [(2S)-2-amino-3-phenylpropanoyl] undec-10-enoate?
The InChIKey is VLUAQGTWNTUWOY-SFHVURJKSA-N. The full InChI is InChI=1S/C20H29NO3/c1-2-3-4-5-6-7-8-12-15-19(22)24-20(23)18(21)16-17-13-10-9-11-14-17/h2,9-11,13-14,18H,1,3-8,12,15-16,21H2/t18-/m0/s1.
What are the key properties of [(2S)-2-amino-3-phenylpropanoyl] undec-10-enoate?
[(2S)-2-amino-3-phenylpropanoyl] undec-10-enoate has a molecular weight of 331.46 g/mol, XLogP of 3.93, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-phenylpropanoyl] undec-10-enoate is sourced from PubChem (CID 174650477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).