2-[2-[2-(butylamino)ethylamino]ethylcarbamoylamino]-3-phenylpropanoic acid

C18H30N4O3 — CID 141392105

IUPAC2-[2-[2-(butylamino)ethylamino]ethylcarbamoylamino]-3-phenylpropanoic acid
SMILESCCCCNCCNCCNC(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H30N4O3/c1-2-3-9-19-10-11-20-12-13-21-18(25)22-16(17(23)24)14-15-7-5-4-6-8-15/h4-8,16,19-20H,2-3,9-14H2,1H3,(H,23,24)(H2,21,22,25)
InChIKeyJMJKHHNCJHEGRK-UHFFFAOYSA-N
MW350.46 g/mol
LogP0.96
Rot. Bonds13

About 2-[2-[2-(butylamino)ethylamino]ethylcarbamoylamino]-3-phenylpropanoic acid

2-[2-[2-(butylamino)ethylamino]ethylcarbamoylamino]-3-phenylpropanoic acid (PubChem CID 141392105) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is 2-[2-[2-(butylamino)ethylamino]ethylcarbamoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[2-[2-(butylamino)ethylamino]ethylcarbamoylamino]-3-phenylpropanoic acid
PubChem CID141392105
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Name2-[2-[2-(butylamino)ethylamino]ethylcarbamoylamino]-3-phenylpropanoic acid
SMILESCCCCNCCNCCNC(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H30N4O3/c1-2-3-9-19-10-11-20-12-13-21-18(25)22-16(17(23)24)14-15-7-5-4-6-8-15/h4-8,16,19-20H,2-3,9-14H2,1H3,(H,23,24)(H2,21,22,25)
InChIKeyJMJKHHNCJHEGRK-UHFFFAOYSA-N
XLogP0.96
TPSA102.49 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 50.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid
CID 7003826
(2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid
CID 2016664
(2S)-2-(2-acetamidoethylcarbamoylamino)-3-phenylpropanoic acid
CID 61201697
(2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide
CID 102449042
(2S)-2-(3-methoxypropylcarbamoylamino)-3-phenylpropanoic acid
CID 2001021
(2R)-2-(3-methylsulfinylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 104902504
2-(hexan-2-ylcarbamoylamino)-3-phenylpropanoic acid
CID 62201005
2-(3,3-dimethylbutylcarbamoylamino)-3-phenylpropanoic acid
CID 61481285
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2S)-3-phenyl-2-(propylcarbamoylamino)propanoate
CID 2016663

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(butylamino)ethylamino]ethylcarbamoylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[2-[2-(butylamino)ethylamino]ethylcarbamoylamino]-3-phenylpropanoic acid (CID 141392105) is 2-[2-[2-(butylamino)ethylamino]ethylcarbamoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[2-[2-(butylamino)ethylamino]ethylcarbamoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[2-[2-(butylamino)ethylamino]ethylcarbamoylamino]-3-phenylpropanoic acid is CCCCNCCNCCNC(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[2-[2-(butylamino)ethylamino]ethylcarbamoylamino]-3-phenylpropanoic acid?
The InChIKey is JMJKHHNCJHEGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3/c1-2-3-9-19-10-11-20-12-13-21-18(25)22-16(17(23)24)14-15-7-5-4-6-8-15/h4-8,16,19-20H,2-3,9-14H2,1H3,(H,23,24)(H2,21,22,25).
What are the key properties of 2-[2-[2-(butylamino)ethylamino]ethylcarbamoylamino]-3-phenylpropanoic acid?
2-[2-[2-(butylamino)ethylamino]ethylcarbamoylamino]-3-phenylpropanoic acid has a molecular weight of 350.46 g/mol, XLogP of 0.96, 13 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(butylamino)ethylamino]ethylcarbamoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 141392105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).