2-amino-3-[4-(3,4-diaminopentyl)phenyl]propanoate

C14H22N3O2- — CID 143501847

IUPAC2-amino-3-[4-(3,4-diaminopentyl)phenyl]propanoate
SMILESCC(N)C(N)CCc1ccc(CC(N)C(=O)[O-])cc1
InChIInChI=1S/C14H23N3O2/c1-9(15)12(16)7-6-10-2-4-11(5-3-10)8-13(17)14(18)19/h2-5,9,12-13H,6-8,15-17H2,1H3,(H,18,19)/p-1
InChIKeyJNKGLUBLVSMHLD-UHFFFAOYSA-M
MW264.35 g/mol
LogP-1.09
Rot. Bonds7

About 2-amino-3-[4-(3,4-diaminopentyl)phenyl]propanoate

2-amino-3-[4-(3,4-diaminopentyl)phenyl]propanoate (PubChem CID 143501847) has the molecular formula C14H22N3O2- and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-amino-3-[4-(3,4-diaminopentyl)phenyl]propanoate.

Molecular Properties

Compound Name2-amino-3-[4-(3,4-diaminopentyl)phenyl]propanoate
PubChem CID143501847
Molecular FormulaC14H22N3O2-
Molecular Weight264.35 g/mol
Exact Mass264.17
IUPAC Name2-amino-3-[4-(3,4-diaminopentyl)phenyl]propanoate
SMILESCC(N)C(N)CCc1ccc(CC(N)C(=O)[O-])cc1
InChIInChI=1S/C14H23N3O2/c1-9(15)12(16)7-6-10-2-4-11(5-3-10)8-13(17)14(18)19/h2-5,9,12-13H,6-8,15-17H2,1H3,(H,18,19)/p-1
InChIKeyJNKGLUBLVSMHLD-UHFFFAOYSA-M
XLogP-1.09
TPSA118.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 23692488
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CID 12989540
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CID 173365455
2-amino-3-(4-hydroxyphenyl)propanoate;2-hydroxyethyl(trimethyl)azanium
CID 70307313
2-(2-phenylethyl)propanedioate
CID 21465102
(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2-aminopropanoic acid)
CID 67264912
2-amino-3-[4-(2-hydroxyethyl)phenyl]propanoic acid
CID 77218984
(2S)-2-amino-3-[4-(2-hydroxyethyl)phenyl]propanoic acid
CID 67057392
sodium (2S)-2-amino-3-(4-sulfooxyphenyl)propanoate
CID 90477918
sodium;(2S)-2-amino-3-phenylpropanoate;decanoic acid
CID 89052494
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanamide
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CID 13406788

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(3,4-diaminopentyl)phenyl]propanoate?
The IUPAC name of 2-amino-3-[4-(3,4-diaminopentyl)phenyl]propanoate (CID 143501847) is 2-amino-3-[4-(3,4-diaminopentyl)phenyl]propanoate.
What is the SMILES notation for 2-amino-3-[4-(3,4-diaminopentyl)phenyl]propanoate?
The canonical SMILES for 2-amino-3-[4-(3,4-diaminopentyl)phenyl]propanoate is CC(N)C(N)CCc1ccc(CC(N)C(=O)[O-])cc1.
What is the InChIKey of 2-amino-3-[4-(3,4-diaminopentyl)phenyl]propanoate?
The InChIKey is JNKGLUBLVSMHLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H23N3O2/c1-9(15)12(16)7-6-10-2-4-11(5-3-10)8-13(17)14(18)19/h2-5,9,12-13H,6-8,15-17H2,1H3,(H,18,19)/p-1.
What are the key properties of 2-amino-3-[4-(3,4-diaminopentyl)phenyl]propanoate?
2-amino-3-[4-(3,4-diaminopentyl)phenyl]propanoate has a molecular weight of 264.35 g/mol, XLogP of -1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(3,4-diaminopentyl)phenyl]propanoate is sourced from PubChem (CID 143501847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).