3-[3-[(1R)-1,2-diaminoethyl]phenyl]propanoic acid

C11H16N2O2 — CID 66516947

IUPAC3-[3-[(1R)-1,2-diaminoethyl]phenyl]propanoic acid
SMILESNC[C@H](N)c1cccc(CCC(=O)O)c1
InChIInChI=1S/C11H16N2O2/c12-7-10(13)9-3-1-2-8(6-9)4-5-11(14)15/h1-3,6,10H,4-5,7,12-13H2,(H,14,15)/t10-/m0/s1
InChIKeyZGXBTAIROFNAFO-JTQLQIEISA-N
MW208.26 g/mol
LogP0.66
Rot. Bonds5

About 3-[3-[(1R)-1,2-diaminoethyl]phenyl]propanoic acid

3-[3-[(1R)-1,2-diaminoethyl]phenyl]propanoic acid (PubChem CID 66516947) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-[3-[(1R)-1,2-diaminoethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(1R)-1,2-diaminoethyl]phenyl]propanoic acid
PubChem CID66516947
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name3-[3-[(1R)-1,2-diaminoethyl]phenyl]propanoic acid
SMILESNC[C@H](N)c1cccc(CCC(=O)O)c1
InChIInChI=1S/C11H16N2O2/c12-7-10(13)9-3-1-2-8(6-9)4-5-11(14)15/h1-3,6,10H,4-5,7,12-13H2,(H,14,15)/t10-/m0/s1
InChIKeyZGXBTAIROFNAFO-JTQLQIEISA-N
XLogP0.66
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[(1R)-1,2-diaminoethyl]phenyl]methanol
CID 66516208
4-amino-4-[3-(fluoromethyl)phenyl]butanoic acid
CID 117301395
4-amino-4-[3-(2,2-difluoroethyl)phenyl]butanoic acid
CID 117359454
3-[3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]propanoic acid
CID 171897946
2-[3-[(1S)-1-aminopropyl]phenyl]acetic acid
CID 55297522
2-[3-(1-aminopropyl)phenyl]acetic acid
CID 55297380
2-[3-[4-(1,2-diaminoethyl)phenyl]phenyl]acetic acid
CID 170894464
3-(3-hydroxyphenyl)propanoic acid;3-phenylpropanoic acid
CID 175603484
4-amino-4-(3-aminophenyl)butanoic acid
CID 55296717
lanthanum;3-phenylpropanoic acid
CID 174887955
3-[3-[(2R)-2-(1-phenylethylamino)propyl]phenyl]propanoic acid
CID 68719445
2-[4-(1,2-diaminoethyl)phenyl]acetic acid
CID 55297408

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1R)-1,2-diaminoethyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[(1R)-1,2-diaminoethyl]phenyl]propanoic acid (CID 66516947) is 3-[3-[(1R)-1,2-diaminoethyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(1R)-1,2-diaminoethyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[(1R)-1,2-diaminoethyl]phenyl]propanoic acid is NC[C@H](N)c1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[(1R)-1,2-diaminoethyl]phenyl]propanoic acid?
The InChIKey is ZGXBTAIROFNAFO-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16N2O2/c12-7-10(13)9-3-1-2-8(6-9)4-5-11(14)15/h1-3,6,10H,4-5,7,12-13H2,(H,14,15)/t10-/m0/s1.
What are the key properties of 3-[3-[(1R)-1,2-diaminoethyl]phenyl]propanoic acid?
3-[3-[(1R)-1,2-diaminoethyl]phenyl]propanoic acid has a molecular weight of 208.26 g/mol, XLogP of 0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1R)-1,2-diaminoethyl]phenyl]propanoic acid is sourced from PubChem (CID 66516947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).