(2S)-2-ethoxy-3-[4-[6-[methyl(3-phenylpropylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid

C27H31N3O4 — CID 67148293

IUPAC(2S)-2-ethoxy-3-[4-[6-[methyl(3-phenylpropylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(-c2cccc(N(C)C(=O)NCCCc3ccccc3)n2)cc1)C(=O)O
InChIInChI=1S/C27H31N3O4/c1-3-34-24(26(31)32)19-21-14-16-22(17-15-21)23-12-7-13-25(29-23)30(2)27(33)28-18-8-11-20-9-5-4-6-10-20/h4-7,9-10,12-17,24H,3,8,11,18-19H2,1-2H3,(H,28,33)(H,31,32)/t24-/m0/s1
InChIKeyPBBSFMIFLZNXMI-DEOSSOPVSA-N
MW461.56 g/mol
LogP4.56
Rot. Bonds11

About (2S)-2-ethoxy-3-[4-[6-[methyl(3-phenylpropylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid

(2S)-2-ethoxy-3-[4-[6-[methyl(3-phenylpropylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid (PubChem CID 67148293) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-[6-[methyl(3-phenylpropylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[4-[6-[methyl(3-phenylpropylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid
PubChem CID67148293
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name(2S)-2-ethoxy-3-[4-[6-[methyl(3-phenylpropylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(-c2cccc(N(C)C(=O)NCCCc3ccccc3)n2)cc1)C(=O)O
InChIInChI=1S/C27H31N3O4/c1-3-34-24(26(31)32)19-21-14-16-22(17-15-21)23-12-7-13-25(29-23)30(2)27(33)28-18-8-11-20-9-5-4-6-10-20/h4-7,9-10,12-17,24H,3,8,11,18-19H2,1-2H3,(H,28,33)(H,31,32)/t24-/m0/s1
InChIKeyPBBSFMIFLZNXMI-DEOSSOPVSA-N
XLogP4.56
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylamino)-3-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid
CID 77188279
2-ethoxy-3-[4-[3-[methyl(propylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 67304943
(2S)-2-ethoxy-3-[4-[2-[heptylcarbamoyl(methyl)amino]-1,3-thiazol-5-yl]phenyl]propanoic acid
CID 67148111
(2S)-2-ethoxy-3-[4-[5-[heptylcarbamoyl(methyl)amino]-2-methyl-1,2,4-triazol-3-yl]phenyl]propanoic acid
CID 67148187
2-ethoxy-2-methyl-3-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid
CID 123507015
2-ethoxy-3-phenylpropanoic acid
CID 54403311
2-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]prop-2-enoic acid
CID 151614992
2-ethoxy-3-[4-[2-[3-phenoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22231026
(2S)-2-ethoxy-3-[4-[3-[methyl(prop-2-enylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 11689473
methyl (2S)-2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 11712174
3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-prop-2-enoxypropanoic acid
CID 67304404
3-[4-[6-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]-3-phenylmethoxyphenyl]propanoic acid
CID 11562449

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[4-[6-[methyl(3-phenylpropylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[4-[6-[methyl(3-phenylpropylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid (CID 67148293) is (2S)-2-ethoxy-3-[4-[6-[methyl(3-phenylpropylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[4-[6-[methyl(3-phenylpropylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[4-[6-[methyl(3-phenylpropylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid is CCO[C@@H](Cc1ccc(-c2cccc(N(C)C(=O)NCCCc3ccccc3)n2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-ethoxy-3-[4-[6-[methyl(3-phenylpropylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid?
The InChIKey is PBBSFMIFLZNXMI-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-3-34-24(26(31)32)19-21-14-16-22(17-15-21)23-12-7-13-25(29-23)30(2)27(33)28-18-8-11-20-9-5-4-6-10-20/h4-7,9-10,12-17,24H,3,8,11,18-19H2,1-2H3,(H,28,33)(H,31,32)/t24-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[4-[6-[methyl(3-phenylpropylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid?
(2S)-2-ethoxy-3-[4-[6-[methyl(3-phenylpropylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid has a molecular weight of 461.56 g/mol, XLogP of 4.56, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[4-[6-[methyl(3-phenylpropylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid is sourced from PubChem (CID 67148293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).