(2S)-2-amino-3-(3-undec-1-enylphenyl)propanoic acid

C20H31NO2 — CID 141454583

IUPAC(2S)-2-amino-3-(3-undec-1-enylphenyl)propanoic acid
SMILESCCCCCCCCCC=Cc1cccc(C[C@H](N)C(=O)O)c1
InChIInChI=1S/C20H31NO2/c1-2-3-4-5-6-7-8-9-10-12-17-13-11-14-18(15-17)16-19(21)20(22)23/h10-15,19H,2-9,16,21H2,1H3,(H,22,23)/t19-/m0/s1
InChIKeyAGKLHSUZAWOQGC-IBGZPJMESA-N
MW317.47 g/mol
LogP4.79
Rot. Bonds12

About (2S)-2-amino-3-(3-undec-1-enylphenyl)propanoic acid

(2S)-2-amino-3-(3-undec-1-enylphenyl)propanoic acid (PubChem CID 141454583) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-undec-1-enylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-undec-1-enylphenyl)propanoic acid
PubChem CID141454583
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name(2S)-2-amino-3-(3-undec-1-enylphenyl)propanoic acid
SMILESCCCCCCCCCC=Cc1cccc(C[C@H](N)C(=O)O)c1
InChIInChI=1S/C20H31NO2/c1-2-3-4-5-6-7-8-9-10-12-17-13-11-14-18(15-17)16-19(21)20(22)23/h10-15,19H,2-9,16,21H2,1H3,(H,22,23)/t19-/m0/s1
InChIKeyAGKLHSUZAWOQGC-IBGZPJMESA-N
XLogP4.79
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 11298937
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N-(hydroxymethyl)-3-tridec-1-enylbenzamide
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1-(3-methylundecyl)-3-nonadec-1-enylbenzene
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(2S)-2-amino-3-phenylpropanoic acid;decanoic acid
CID 121267394
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CID 22722345
2-amino-3-[4-[(Z)-octadec-9-enoyl]oxyphenyl]propanoic acid
CID 174987369
2-amino-3-(4-heptylphenyl)propanoic acid
CID 170879327
oct-1-enylbenzene;phosphoric acid
CID 159316508
(2-amino-3-phenylpropanoyl) (Z)-octadec-9-enoate
CID 118354702
2-amino-3-phenylpropanoic acid;formaldehyde;pent-1-ene
CID 145410713

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-undec-1-enylphenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(3-undec-1-enylphenyl)propanoic acid (CID 141454583) is (2S)-2-amino-3-(3-undec-1-enylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3-undec-1-enylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3-undec-1-enylphenyl)propanoic acid is CCCCCCCCCC=Cc1cccc(C[C@H](N)C(=O)O)c1.
What is the InChIKey of (2S)-2-amino-3-(3-undec-1-enylphenyl)propanoic acid?
The InChIKey is AGKLHSUZAWOQGC-IBGZPJMESA-N. The full InChI is InChI=1S/C20H31NO2/c1-2-3-4-5-6-7-8-9-10-12-17-13-11-14-18(15-17)16-19(21)20(22)23/h10-15,19H,2-9,16,21H2,1H3,(H,22,23)/t19-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3-undec-1-enylphenyl)propanoic acid?
(2S)-2-amino-3-(3-undec-1-enylphenyl)propanoic acid has a molecular weight of 317.47 g/mol, XLogP of 4.79, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-undec-1-enylphenyl)propanoic acid is sourced from PubChem (CID 141454583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).