(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid

C20H33NO3 — CID 102330984

IUPAC(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
SMILESCCCCCCCCCCCOc1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C20H33NO3/c1-2-3-4-5-6-7-8-9-10-15-24-18-13-11-17(12-14-18)16-19(21)20(22)23/h11-14,19H,2-10,15-16,21H2,1H3,(H,22,23)/t19-/m0/s1
InChIKeyAOWJTBRSZINVHD-IBGZPJMESA-N
MW335.49 g/mol
LogP4.55
Rot. Bonds14

About (2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid

(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid (PubChem CID 102330984) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
PubChem CID102330984
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Name(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
SMILESCCCCCCCCCCCOc1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C20H33NO3/c1-2-3-4-5-6-7-8-9-10-15-24-18-13-11-17(12-14-18)16-19(21)20(22)23/h11-14,19H,2-10,15-16,21H2,1H3,(H,22,23)/t19-/m0/s1
InChIKeyAOWJTBRSZINVHD-IBGZPJMESA-N
XLogP4.55
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[4-(4-aminobutoxy)phenyl]propanoic acid
CID 142948465
2-amino-3-(4-heptylphenyl)propanoic acid
CID 170879327
(2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanoic acid;hydrochloride
CID 118157791
2-fluoro-3-(4-pentoxyphenyl)propanoic acid
CID 81358817
CID 88967264
CID 88967264
(2R)-2-amino-3-[4-(2-(18F)fluoroethoxy)phenyl]propanoic acid
CID 11499578
(2S)-2-amino-3-(4-butoxyphenyl)-N-hydroxypropanamide
CID 87750253
2-amino-3-[4-(3-methylbutoxy)phenyl]propanoic acid;hydrochloride
CID 118157824
2-amino-3-(4-hexoxyphenyl)propan-1-ol;hydrochloride
CID 170892011
2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid
CID 22618800
(2R)-2-amino-3-[4-(methylsulfanylmethoxy)phenyl]propanoic acid
CID 144552252
2-amino-3-[4-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]propanoic acid
CID 142964377

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid (CID 102330984) is (2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid is CCCCCCCCCCCOc1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid?
The InChIKey is AOWJTBRSZINVHD-IBGZPJMESA-N. The full InChI is InChI=1S/C20H33NO3/c1-2-3-4-5-6-7-8-9-10-15-24-18-13-11-17(12-14-18)16-19(21)20(22)23/h11-14,19H,2-10,15-16,21H2,1H3,(H,22,23)/t19-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid?
(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid has a molecular weight of 335.49 g/mol, XLogP of 4.55, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid is sourced from PubChem (CID 102330984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).