2-[2-(2-aminoethylamino)ethylamino]-3-phenylmethoxypropanoic acid;ethane

C16H29N3O3 — CID 143425739

IUPAC2-[2-(2-aminoethylamino)ethylamino]-3-phenylmethoxypropanoic acid;ethane
SMILESCC.NCCNCCNC(COCc1ccccc1)C(=O)O
InChIInChI=1S/C14H23N3O3.C2H6/c15-6-7-16-8-9-17-13(14(18)19)11-20-10-12-4-2-1-3-5-12;1-2/h1-5,13,16-17H,6-11,15H2,(H,18,19);1-2H3
InChIKeyFFBNOZDCBNTZDT-UHFFFAOYSA-N
MW311.43 g/mol
LogP0.82
Rot. Bonds11

About 2-[2-(2-aminoethylamino)ethylamino]-3-phenylmethoxypropanoic acid;ethane

2-[2-(2-aminoethylamino)ethylamino]-3-phenylmethoxypropanoic acid;ethane (PubChem CID 143425739) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-[2-(2-aminoethylamino)ethylamino]-3-phenylmethoxypropanoic acid;ethane.

Molecular Properties

Compound Name2-[2-(2-aminoethylamino)ethylamino]-3-phenylmethoxypropanoic acid;ethane
PubChem CID143425739
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC Name2-[2-(2-aminoethylamino)ethylamino]-3-phenylmethoxypropanoic acid;ethane
SMILESCC.NCCNCCNC(COCc1ccccc1)C(=O)O
InChIInChI=1S/C14H23N3O3.C2H6/c15-6-7-16-8-9-17-13(14(18)19)11-20-10-12-4-2-1-3-5-12;1-2/h1-5,13,16-17H,6-11,15H2,(H,18,19);1-2H3
InChIKeyFFBNOZDCBNTZDT-UHFFFAOYSA-N
XLogP0.82
TPSA96.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

sodium 2-[2-(2-aminoethylamino)ethylamino]-3-phenylmethoxypropanoic acid
CID 22118026
2-[2-(2-aminoethylamino)ethylamino]-3-phenoxypropanoic acid
CID 11162055
(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylmethoxypropanoic acid
CID 71421896
2-anilino-3-phenylmethoxypropanoic acid
CID 154530203
(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid
CID 59970231
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 71421898
(2S)-2-(2-bromopropanoylamino)-3-phenylmethoxypropanoic acid
CID 141127685
3-amino-4-phenylmethoxybutan-2-one
CID 3355727
methyl (2S)-2-benzamido-3-phenylmethoxypropanoate
CID 10870709
methyl 2-(2-methylpropanoylamino)-3-phenylmethoxypropanoate
CID 23559272
(2R)-2-(benzylsulfonylamino)-3-phenylmethoxypropanoic acid
CID 11163898
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminoethylamino)ethylamino]-3-phenylmethoxypropanoic acid;ethane?
The IUPAC name of 2-[2-(2-aminoethylamino)ethylamino]-3-phenylmethoxypropanoic acid;ethane (CID 143425739) is 2-[2-(2-aminoethylamino)ethylamino]-3-phenylmethoxypropanoic acid;ethane.
What is the SMILES notation for 2-[2-(2-aminoethylamino)ethylamino]-3-phenylmethoxypropanoic acid;ethane?
The canonical SMILES for 2-[2-(2-aminoethylamino)ethylamino]-3-phenylmethoxypropanoic acid;ethane is CC.NCCNCCNC(COCc1ccccc1)C(=O)O.
What is the InChIKey of 2-[2-(2-aminoethylamino)ethylamino]-3-phenylmethoxypropanoic acid;ethane?
The InChIKey is FFBNOZDCBNTZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3.C2H6/c15-6-7-16-8-9-17-13(14(18)19)11-20-10-12-4-2-1-3-5-12;1-2/h1-5,13,16-17H,6-11,15H2,(H,18,19);1-2H3.
What are the key properties of 2-[2-(2-aminoethylamino)ethylamino]-3-phenylmethoxypropanoic acid;ethane?
2-[2-(2-aminoethylamino)ethylamino]-3-phenylmethoxypropanoic acid;ethane has a molecular weight of 311.43 g/mol, XLogP of 0.82, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminoethylamino)ethylamino]-3-phenylmethoxypropanoic acid;ethane is sourced from PubChem (CID 143425739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).