2-(ethylamino)-3-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid

C23H32N4O3 — CID 77188279

IUPAC2-(ethylamino)-3-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid
SMILESCCCCCNC(=O)N(C)c1cccc(-c2ccc(CC(NCC)C(=O)O)cc2)n1
InChIInChI=1S/C23H32N4O3/c1-4-6-7-15-25-23(30)27(3)21-10-8-9-19(26-21)18-13-11-17(12-14-18)16-20(22(28)29)24-5-2/h8-14,20,24H,4-7,15-16H2,1-3H3,(H,25,30)(H,28,29)
InChIKeyPYAJJFASBODLFR-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.69
Rot. Bonds11

About 2-(ethylamino)-3-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid

2-(ethylamino)-3-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid (PubChem CID 77188279) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-(ethylamino)-3-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-(ethylamino)-3-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid
PubChem CID77188279
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name2-(ethylamino)-3-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid
SMILESCCCCCNC(=O)N(C)c1cccc(-c2ccc(CC(NCC)C(=O)O)cc2)n1
InChIInChI=1S/C23H32N4O3/c1-4-6-7-15-25-23(30)27(3)21-10-8-9-19(26-21)18-13-11-17(12-14-18)16-20(22(28)29)24-5-2/h8-14,20,24H,4-7,15-16H2,1-3H3,(H,25,30)(H,28,29)
InChIKeyPYAJJFASBODLFR-UHFFFAOYSA-N
XLogP3.69
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(ethylamino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
CID 68643303
2-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]prop-2-enoic acid
CID 151614992
2-ethoxy-2-methyl-3-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid
CID 123507015
(2S)-2-ethoxy-3-[4-[6-[methyl(3-phenylpropylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid
CID 67148293
3-[4-[6-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]-3-phenylmethoxyphenyl]propanoic acid
CID 11562449
3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenoxypropanoic acid
CID 10254940
2-(pentylamino)-3-phenylpropanoic acid;hydrate
CID 175282297
3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-prop-2-enoxypropanoic acid
CID 67304404
(2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid
CID 7003826
(2S)-2-(hexylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 54571397
(2S)-2-ethoxy-3-[4-[2-[heptylcarbamoyl(methyl)amino]-1,3-thiazol-5-yl]phenyl]propanoic acid
CID 67148111
methyl (2S)-2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 11712174

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-3-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid?
The IUPAC name of 2-(ethylamino)-3-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid (CID 77188279) is 2-(ethylamino)-3-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid.
What is the SMILES notation for 2-(ethylamino)-3-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid?
The canonical SMILES for 2-(ethylamino)-3-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid is CCCCCNC(=O)N(C)c1cccc(-c2ccc(CC(NCC)C(=O)O)cc2)n1.
What is the InChIKey of 2-(ethylamino)-3-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid?
The InChIKey is PYAJJFASBODLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-4-6-7-15-25-23(30)27(3)21-10-8-9-19(26-21)18-13-11-17(12-14-18)16-20(22(28)29)24-5-2/h8-14,20,24H,4-7,15-16H2,1-3H3,(H,25,30)(H,28,29).
What are the key properties of 2-(ethylamino)-3-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid?
2-(ethylamino)-3-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid has a molecular weight of 412.53 g/mol, XLogP of 3.69, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-3-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid is sourced from PubChem (CID 77188279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).