2-amino-3-(5-amino-2-octoxyphenyl)propanoic acid

C17H28N2O3 — CID 21127243

IUPAC2-amino-3-(5-amino-2-octoxyphenyl)propanoic acid
SMILESCCCCCCCCOc1ccc(N)cc1CC(N)C(=O)O
InChIInChI=1S/C17H28N2O3/c1-2-3-4-5-6-7-10-22-16-9-8-14(18)11-13(16)12-15(19)17(20)21/h8-9,11,15H,2-7,10,12,18-19H2,1H3,(H,20,21)
InChIKeyFSPOQDFLMPEWHQ-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.96
Rot. Bonds11

About 2-amino-3-(5-amino-2-octoxyphenyl)propanoic acid

2-amino-3-(5-amino-2-octoxyphenyl)propanoic acid (PubChem CID 21127243) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 2-amino-3-(5-amino-2-octoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(5-amino-2-octoxyphenyl)propanoic acid
PubChem CID21127243
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name2-amino-3-(5-amino-2-octoxyphenyl)propanoic acid
SMILESCCCCCCCCOc1ccc(N)cc1CC(N)C(=O)O
InChIInChI=1S/C17H28N2O3/c1-2-3-4-5-6-7-10-22-16-9-8-14(18)11-13(16)12-15(19)17(20)21/h8-9,11,15H,2-7,10,12,18-19H2,1H3,(H,20,21)
InChIKeyFSPOQDFLMPEWHQ-UHFFFAOYSA-N
XLogP2.96
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-amino-2-octoxyphenyl)methylsulfanyl]acetic acid
CID 3026229
4-amino-2-nonoxybenzoic acid
CID 106954713
1-(5-amino-2-octoxyphenyl)ethanone
CID 26223
2-amino-3-(2-hexoxynaphthalen-1-yl)propanoic acid
CID 54846808
3-iodo-4-octoxyaniline
CID 66093383
(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
CID 102330984
methyl 5-amino-2-heptoxybenzoate
CID 61306699
2-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid
CID 170879238
3-(benzylsulfanylmethyl)-4-octoxyaniline
CID 24847054
1-(5-bromo-2-octoxyphenyl)propan-2-amine
CID 63421163
(2R)-2-amino-3-(5-amino-2-chlorophenyl)propanoic acid
CID 130690220
3-hexoxy-4-iodoaniline
CID 139793985

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-amino-2-octoxyphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(5-amino-2-octoxyphenyl)propanoic acid (CID 21127243) is 2-amino-3-(5-amino-2-octoxyphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(5-amino-2-octoxyphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(5-amino-2-octoxyphenyl)propanoic acid is CCCCCCCCOc1ccc(N)cc1CC(N)C(=O)O.
What is the InChIKey of 2-amino-3-(5-amino-2-octoxyphenyl)propanoic acid?
The InChIKey is FSPOQDFLMPEWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-2-3-4-5-6-7-10-22-16-9-8-14(18)11-13(16)12-15(19)17(20)21/h8-9,11,15H,2-7,10,12,18-19H2,1H3,(H,20,21).
What are the key properties of 2-amino-3-(5-amino-2-octoxyphenyl)propanoic acid?
2-amino-3-(5-amino-2-octoxyphenyl)propanoic acid has a molecular weight of 308.42 g/mol, XLogP of 2.96, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-amino-2-octoxyphenyl)propanoic acid is sourced from PubChem (CID 21127243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).