(2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanoic acid;hydrochloride

C12H17ClFNO3 — CID 118157791

IUPAC(2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanoic acid;hydrochloride
SMILESCl.N[C@@H](Cc1ccc(OCCCF)cc1)C(=O)O
InChIInChI=1S/C12H16FNO3.ClH/c13-6-1-7-17-10-4-2-9(3-5-10)8-11(14)12(15)16;/h2-5,11H,1,6-8,14H2,(H,15,16);1H/t11-;/m0./s1
InChIKeyNGVNZYOXTQGIDK-MERQFXBCSA-N
MW277.72 g/mol
LogP1.80
Rot. Bonds7

About (2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanoic acid;hydrochloride

(2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanoic acid;hydrochloride (PubChem CID 118157791) has the molecular formula C12H17ClFNO3 and a molecular weight of 277.72 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanoic acid;hydrochloride
PubChem CID118157791
Molecular FormulaC12H17ClFNO3
Molecular Weight277.72 g/mol
Exact Mass277.09
IUPAC Name(2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanoic acid;hydrochloride
SMILESCl.N[C@@H](Cc1ccc(OCCCF)cc1)C(=O)O
InChIInChI=1S/C12H16FNO3.ClH/c13-6-1-7-17-10-4-2-9(3-5-10)8-11(14)12(15)16;/h2-5,11H,1,6-8,14H2,(H,15,16);1H/t11-;/m0./s1
InChIKeyNGVNZYOXTQGIDK-MERQFXBCSA-N
XLogP1.80
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.72
LogP ≤ 51.80
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

(2R)-2-amino-3-[4-(2-(18F)fluoroethoxy)phenyl]propanoic acid
CID 11499578
(2S)-2-amino-3-[4-(4-aminobutoxy)phenyl]propanoic acid
CID 142948465
2-amino-4-[[4-(3-(18F)fluoropropoxy)phenyl]methyl]pentanedioic acid
CID 70675127
CID 88967264
CID 88967264
(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
CID 102330984
2-amino-3-[4-(3-methylbutoxy)phenyl]propanoic acid;hydrochloride
CID 118157824
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
2-amino-3-[4-[2-(oxomethylamino)ethoxy]phenyl]propanoic acid;fermium
CID 178135006
(2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanal
CID 118182183
(2R)-2-amino-3-[4-(methylsulfanylmethoxy)phenyl]propanoic acid
CID 144552252
2-amino-3-[3-(2-fluoroethoxy)phenyl]propanoic acid
CID 144937795
(2R)-2-amino-3-[4-(aminomethyl)phenyl]propanoic acid
CID 7018015

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanoic acid;hydrochloride (CID 118157791) is (2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanoic acid;hydrochloride is Cl.N[C@@H](Cc1ccc(OCCCF)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanoic acid;hydrochloride?
The InChIKey is NGVNZYOXTQGIDK-MERQFXBCSA-N. The full InChI is InChI=1S/C12H16FNO3.ClH/c13-6-1-7-17-10-4-2-9(3-5-10)8-11(14)12(15)16;/h2-5,11H,1,6-8,14H2,(H,15,16);1H/t11-;/m0./s1.
What are the key properties of (2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanoic acid;hydrochloride?
(2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanoic acid;hydrochloride has a molecular weight of 277.72 g/mol, XLogP of 1.80, 7 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-(3-fluoropropoxy)phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 118157791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).