3-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methyl-ethylamino]propanoic acid

C15H21FN2O4 — CID 84753123

IUPAC3-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1ccc(F)c(N(C)CC(=O)O)c1
InChIInChI=1S/C15H21FN2O4/c1-3-18(7-6-14(19)20)9-11-4-5-12(16)13(8-11)17(2)10-15(21)22/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyIYUSHMDBCHIETC-UHFFFAOYSA-N
MW312.34 g/mol
LogP1.64
Rot. Bonds9

About 3-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methyl-ethylamino]propanoic acid

3-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methyl-ethylamino]propanoic acid (PubChem CID 84753123) has the molecular formula C15H21FN2O4 and a molecular weight of 312.34 g/mol. Its IUPAC name is 3-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methyl-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methyl-ethylamino]propanoic acid
PubChem CID84753123
Molecular FormulaC15H21FN2O4
Molecular Weight312.34 g/mol
Exact Mass312.15
IUPAC Name3-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1ccc(F)c(N(C)CC(=O)O)c1
InChIInChI=1S/C15H21FN2O4/c1-3-18(7-6-14(19)20)9-11-4-5-12(16)13(8-11)17(2)10-15(21)22/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyIYUSHMDBCHIETC-UHFFFAOYSA-N
XLogP1.64
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-fluoro-3-[methyl-[2-(methylamino)ethyl]amino]phenyl]methyl-propylamino]propanoic acid
CID 84753223
2-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methylamino]acetic acid
CID 84753712
2-[ethyl-[(4-fluoro-3-methylphenyl)methyl]amino]acetic acid
CID 65063229
3-[ethyl-[(2,4,5-trifluorophenyl)methyl]amino]propanoic acid
CID 114058133
3-[(3-bromo-4-methylphenyl)methyl-ethylamino]propanoic acid
CID 105403572
2-[2-fluoro-N-methyl-5-[(1-phenylethylamino)methyl]anilino]acetic acid
CID 84753724
2-[carboxymethyl-[(3,4-difluorophenyl)methyl]amino]acetic acid
CID 65065447
3-[(3,5-dimethylphenyl)methyl-ethylamino]propanoic acid
CID 54898747
2-[(3-chloro-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425991
3-[N-ethyl-5-(ethylaminomethyl)-2-fluoroanilino]propanoic acid
CID 84754002
3-[ethyl-[(4-methoxy-3-methylphenyl)methyl]amino]propanoic acid
CID 65062420
3-[ethyl-[(4-methoxycarbonylphenyl)methyl]amino]propanoic acid
CID 65062900

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methyl-ethylamino]propanoic acid?
The IUPAC name of 3-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methyl-ethylamino]propanoic acid (CID 84753123) is 3-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methyl-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methyl-ethylamino]propanoic acid?
The canonical SMILES for 3-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methyl-ethylamino]propanoic acid is CCN(CCC(=O)O)Cc1ccc(F)c(N(C)CC(=O)O)c1.
What is the InChIKey of 3-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methyl-ethylamino]propanoic acid?
The InChIKey is IYUSHMDBCHIETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O4/c1-3-18(7-6-14(19)20)9-11-4-5-12(16)13(8-11)17(2)10-15(21)22/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 3-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methyl-ethylamino]propanoic acid?
3-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methyl-ethylamino]propanoic acid has a molecular weight of 312.34 g/mol, XLogP of 1.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methyl-ethylamino]propanoic acid is sourced from PubChem (CID 84753123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).