(4S)-4-amino-2-[2-[4-(3-fluoropropyl)phenyl]ethyl]-2-methylpentanedioic acid

C17H24FNO4 — CID 70957055

IUPAC(4S)-4-amino-2-[2-[4-(3-fluoropropyl)phenyl]ethyl]-2-methylpentanedioic acid
SMILESCC(CCc1ccc(CCCF)cc1)(C[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C17H24FNO4/c1-17(16(22)23,11-14(19)15(20)21)9-8-13-6-4-12(5-7-13)3-2-10-18/h4-7,14H,2-3,8-11,19H2,1H3,(H,20,21)(H,22,23)/t14-,17?/m0/s1
InChIKeyUXQMHDPPDZNLDL-MBIQTGHCSA-N
MW325.38 g/mol
LogP2.41
Rot. Bonds10

About (4S)-4-amino-2-[2-[4-(3-fluoropropyl)phenyl]ethyl]-2-methylpentanedioic acid

(4S)-4-amino-2-[2-[4-(3-fluoropropyl)phenyl]ethyl]-2-methylpentanedioic acid (PubChem CID 70957055) has the molecular formula C17H24FNO4 and a molecular weight of 325.38 g/mol. Its IUPAC name is (4S)-4-amino-2-[2-[4-(3-fluoropropyl)phenyl]ethyl]-2-methylpentanedioic acid.

Molecular Properties

Compound Name(4S)-4-amino-2-[2-[4-(3-fluoropropyl)phenyl]ethyl]-2-methylpentanedioic acid
PubChem CID70957055
Molecular FormulaC17H24FNO4
Molecular Weight325.38 g/mol
Exact Mass325.17
IUPAC Name(4S)-4-amino-2-[2-[4-(3-fluoropropyl)phenyl]ethyl]-2-methylpentanedioic acid
SMILESCC(CCc1ccc(CCCF)cc1)(C[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C17H24FNO4/c1-17(16(22)23,11-14(19)15(20)21)9-8-13-6-4-12(5-7-13)3-2-10-18/h4-7,14H,2-3,8-11,19H2,1H3,(H,20,21)(H,22,23)/t14-,17?/m0/s1
InChIKeyUXQMHDPPDZNLDL-MBIQTGHCSA-N
XLogP2.41
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-[[4-(3-(18F)fluoropropyl)phenyl]methyl]pentanedioic acid
CID 70675128
(2S)-2-amino-5-(4-fluorophenyl)-3,3-dimethylpentanoic acid
CID 68571701
(2R)-2-amino-7-(4-methylphenyl)heptanoic acid
CID 155670069
2-(hydroxymethyl)-2-methyl-4-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]butanoic acid
CID 20722165
2-amino-5-(4-fluorophenyl)pentanoic acid
CID 83639572
2-[2-[4-((18F)fluoromethyl)phenyl]ethyl]-2-methylpropanedioic acid
CID 71765933
4-(4-chlorophenyl)-2-ethyl-2-methylbutanoic acid
CID 171407879
2-amino-5-(4-ethylsulfanylphenyl)pentanoic acid
CID 115005516
2-amino-3-(4-heptylphenyl)propanoic acid
CID 170879327
2-amino-2-[4-(3-hydroxy-3-methylbutyl)phenyl]acetic acid
CID 117115063
(2R)-2-amino-3-[(4-propylphenyl)methylsulfanyl]propanoic acid
CID 15453666
2-methyl-2-[2-(4-methylphenyl)ethyl]propanedioic acid
CID 71765934

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-2-[2-[4-(3-fluoropropyl)phenyl]ethyl]-2-methylpentanedioic acid?
The IUPAC name of (4S)-4-amino-2-[2-[4-(3-fluoropropyl)phenyl]ethyl]-2-methylpentanedioic acid (CID 70957055) is (4S)-4-amino-2-[2-[4-(3-fluoropropyl)phenyl]ethyl]-2-methylpentanedioic acid.
What is the SMILES notation for (4S)-4-amino-2-[2-[4-(3-fluoropropyl)phenyl]ethyl]-2-methylpentanedioic acid?
The canonical SMILES for (4S)-4-amino-2-[2-[4-(3-fluoropropyl)phenyl]ethyl]-2-methylpentanedioic acid is CC(CCc1ccc(CCCF)cc1)(C[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (4S)-4-amino-2-[2-[4-(3-fluoropropyl)phenyl]ethyl]-2-methylpentanedioic acid?
The InChIKey is UXQMHDPPDZNLDL-MBIQTGHCSA-N. The full InChI is InChI=1S/C17H24FNO4/c1-17(16(22)23,11-14(19)15(20)21)9-8-13-6-4-12(5-7-13)3-2-10-18/h4-7,14H,2-3,8-11,19H2,1H3,(H,20,21)(H,22,23)/t14-,17?/m0/s1.
What are the key properties of (4S)-4-amino-2-[2-[4-(3-fluoropropyl)phenyl]ethyl]-2-methylpentanedioic acid?
(4S)-4-amino-2-[2-[4-(3-fluoropropyl)phenyl]ethyl]-2-methylpentanedioic acid has a molecular weight of 325.38 g/mol, XLogP of 2.41, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-2-[2-[4-(3-fluoropropyl)phenyl]ethyl]-2-methylpentanedioic acid is sourced from PubChem (CID 70957055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).