(2S)-2-ethoxy-3-[4-[5-[heptylcarbamoyl(methyl)amino]-2-methyl-1,2,4-triazol-3-yl]phenyl]propanoic acid

C23H35N5O4 — CID 67148187

IUPAC(2S)-2-ethoxy-3-[4-[5-[heptylcarbamoyl(methyl)amino]-2-methyl-1,2,4-triazol-3-yl]phenyl]propanoic acid
SMILESCCCCCCCNC(=O)N(C)c1nc(-c2ccc(C[C@H](OCC)C(=O)O)cc2)n(C)n1
InChIInChI=1S/C23H35N5O4/c1-5-7-8-9-10-15-24-23(31)27(3)22-25-20(28(4)26-22)18-13-11-17(12-14-18)16-19(21(29)30)32-6-2/h11-14,19H,5-10,15-16H2,1-4H3,(H,24,31)(H,29,30)/t19-/m0/s1
InChIKeyOPNDUSQVMPCEMU-IBGZPJMESA-N
MW445.56 g/mol
LogP3.63
Rot. Bonds13

About (2S)-2-ethoxy-3-[4-[5-[heptylcarbamoyl(methyl)amino]-2-methyl-1,2,4-triazol-3-yl]phenyl]propanoic acid

(2S)-2-ethoxy-3-[4-[5-[heptylcarbamoyl(methyl)amino]-2-methyl-1,2,4-triazol-3-yl]phenyl]propanoic acid (PubChem CID 67148187) has the molecular formula C23H35N5O4 and a molecular weight of 445.56 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-[5-[heptylcarbamoyl(methyl)amino]-2-methyl-1,2,4-triazol-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[4-[5-[heptylcarbamoyl(methyl)amino]-2-methyl-1,2,4-triazol-3-yl]phenyl]propanoic acid
PubChem CID67148187
Molecular FormulaC23H35N5O4
Molecular Weight445.56 g/mol
Exact Mass445.27
IUPAC Name(2S)-2-ethoxy-3-[4-[5-[heptylcarbamoyl(methyl)amino]-2-methyl-1,2,4-triazol-3-yl]phenyl]propanoic acid
SMILESCCCCCCCNC(=O)N(C)c1nc(-c2ccc(C[C@H](OCC)C(=O)O)cc2)n(C)n1
InChIInChI=1S/C23H35N5O4/c1-5-7-8-9-10-15-24-23(31)27(3)22-25-20(28(4)26-22)18-13-11-17(12-14-18)16-19(21(29)30)32-6-2/h11-14,19H,5-10,15-16H2,1-4H3,(H,24,31)(H,29,30)/t19-/m0/s1
InChIKeyOPNDUSQVMPCEMU-IBGZPJMESA-N
XLogP3.63
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-ethoxy-3-[4-[2-[heptylcarbamoyl(methyl)amino]-1,3-thiazol-5-yl]phenyl]propanoic acid
CID 67148111
2-ethoxy-3-[4-[3-[methyl(propylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 67304943
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
(2S)-2-ethoxy-3-[4-[6-[methyl(3-phenylpropylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid
CID 67148293
3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenoxypropanoic acid
CID 10254940
(2S)-2-ethoxy-3-[2-fluoro-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 11582792
1-[3-[4-[2-ethoxy-3-(4-methylpiperidin-1-yl)-3-oxopropyl]phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea
CID 10347220
2-ethoxy-3-[4-[2-(heptanoylamino)ethoxy]phenyl]propanoic acid
CID 22231555
methyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenylmethoxypropanoate
CID 67304752
3-[4-[2-[butylcarbamoyl(3,3-dimethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230528
(2S)-2-ethoxy-3-[4-[5-[[methyl(octanoyl)amino]methyl]furan-2-yl]phenyl]propanoic acid
CID 67147787

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[4-[5-[heptylcarbamoyl(methyl)amino]-2-methyl-1,2,4-triazol-3-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[4-[5-[heptylcarbamoyl(methyl)amino]-2-methyl-1,2,4-triazol-3-yl]phenyl]propanoic acid (CID 67148187) is (2S)-2-ethoxy-3-[4-[5-[heptylcarbamoyl(methyl)amino]-2-methyl-1,2,4-triazol-3-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[4-[5-[heptylcarbamoyl(methyl)amino]-2-methyl-1,2,4-triazol-3-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[4-[5-[heptylcarbamoyl(methyl)amino]-2-methyl-1,2,4-triazol-3-yl]phenyl]propanoic acid is CCCCCCCNC(=O)N(C)c1nc(-c2ccc(C[C@H](OCC)C(=O)O)cc2)n(C)n1.
What is the InChIKey of (2S)-2-ethoxy-3-[4-[5-[heptylcarbamoyl(methyl)amino]-2-methyl-1,2,4-triazol-3-yl]phenyl]propanoic acid?
The InChIKey is OPNDUSQVMPCEMU-IBGZPJMESA-N. The full InChI is InChI=1S/C23H35N5O4/c1-5-7-8-9-10-15-24-23(31)27(3)22-25-20(28(4)26-22)18-13-11-17(12-14-18)16-19(21(29)30)32-6-2/h11-14,19H,5-10,15-16H2,1-4H3,(H,24,31)(H,29,30)/t19-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[4-[5-[heptylcarbamoyl(methyl)amino]-2-methyl-1,2,4-triazol-3-yl]phenyl]propanoic acid?
(2S)-2-ethoxy-3-[4-[5-[heptylcarbamoyl(methyl)amino]-2-methyl-1,2,4-triazol-3-yl]phenyl]propanoic acid has a molecular weight of 445.56 g/mol, XLogP of 3.63, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[4-[5-[heptylcarbamoyl(methyl)amino]-2-methyl-1,2,4-triazol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 67148187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).