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

C23H33N3O4S — CID 67148111

IUPAC(2S)-2-ethoxy-3-[4-[2-[heptylcarbamoyl(methyl)amino]-1,3-thiazol-5-yl]phenyl]propanoic acid
SMILESCCCCCCCNC(=O)N(C)c1ncc(-c2ccc(C[C@H](OCC)C(=O)O)cc2)s1
InChIInChI=1S/C23H33N3O4S/c1-4-6-7-8-9-14-24-22(29)26(3)23-25-16-20(31-23)18-12-10-17(11-13-18)15-19(21(27)28)30-5-2/h10-13,16,19H,4-9,14-15H2,1-3H3,(H,24,29)(H,27,28)/t19-/m0/s1
InChIKeyRLURCSREVNHMLN-IBGZPJMESA-N
MW447.60 g/mol
LogP4.96
Rot. Bonds13

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

(2S)-2-ethoxy-3-[4-[2-[heptylcarbamoyl(methyl)amino]-1,3-thiazol-5-yl]phenyl]propanoic acid (PubChem CID 67148111) has the molecular formula C23H33N3O4S and a molecular weight of 447.60 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-[2-[heptylcarbamoyl(methyl)amino]-1,3-thiazol-5-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[4-[2-[heptylcarbamoyl(methyl)amino]-1,3-thiazol-5-yl]phenyl]propanoic acid
PubChem CID67148111
Molecular FormulaC23H33N3O4S
Molecular Weight447.60 g/mol
Exact Mass447.22
IUPAC Name(2S)-2-ethoxy-3-[4-[2-[heptylcarbamoyl(methyl)amino]-1,3-thiazol-5-yl]phenyl]propanoic acid
SMILESCCCCCCCNC(=O)N(C)c1ncc(-c2ccc(C[C@H](OCC)C(=O)O)cc2)s1
InChIInChI=1S/C23H33N3O4S/c1-4-6-7-8-9-14-24-22(29)26(3)23-25-16-20(31-23)18-12-10-17(11-13-18)15-19(21(27)28)30-5-2/h10-13,16,19H,4-9,14-15H2,1-3H3,(H,24,29)(H,27,28)/t19-/m0/s1
InChIKeyRLURCSREVNHMLN-IBGZPJMESA-N
XLogP4.96
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-ethoxy-3-[4-[5-[heptylcarbamoyl(methyl)amino]-2-methyl-1,2,4-triazol-3-yl]phenyl]propanoic acid
CID 67148187
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
methyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenylmethoxypropanoate
CID 67304752
(2S)-2-ethoxy-3-[4-[3-[methyl(prop-2-enylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 11689473
2-ethoxy-3-[4-[2-(heptanoylamino)ethoxy]phenyl]propanoic acid
CID 22231555
(2S)-2-(ethylamino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
CID 68643303
(2S)-2-ethoxy-3-[6-[3-[[heptanoyl(methyl)amino]methyl]phenyl]-3-pyridinyl]propanoic acid
CID 67147794

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[4-[2-[heptylcarbamoyl(methyl)amino]-1,3-thiazol-5-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[4-[2-[heptylcarbamoyl(methyl)amino]-1,3-thiazol-5-yl]phenyl]propanoic acid (CID 67148111) is (2S)-2-ethoxy-3-[4-[2-[heptylcarbamoyl(methyl)amino]-1,3-thiazol-5-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[4-[2-[heptylcarbamoyl(methyl)amino]-1,3-thiazol-5-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[4-[2-[heptylcarbamoyl(methyl)amino]-1,3-thiazol-5-yl]phenyl]propanoic acid is CCCCCCCNC(=O)N(C)c1ncc(-c2ccc(C[C@H](OCC)C(=O)O)cc2)s1.
What is the InChIKey of (2S)-2-ethoxy-3-[4-[2-[heptylcarbamoyl(methyl)amino]-1,3-thiazol-5-yl]phenyl]propanoic acid?
The InChIKey is RLURCSREVNHMLN-IBGZPJMESA-N. The full InChI is InChI=1S/C23H33N3O4S/c1-4-6-7-8-9-14-24-22(29)26(3)23-25-16-20(31-23)18-12-10-17(11-13-18)15-19(21(27)28)30-5-2/h10-13,16,19H,4-9,14-15H2,1-3H3,(H,24,29)(H,27,28)/t19-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[4-[2-[heptylcarbamoyl(methyl)amino]-1,3-thiazol-5-yl]phenyl]propanoic acid?
(2S)-2-ethoxy-3-[4-[2-[heptylcarbamoyl(methyl)amino]-1,3-thiazol-5-yl]phenyl]propanoic acid has a molecular weight of 447.60 g/mol, XLogP of 4.96, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[4-[2-[heptylcarbamoyl(methyl)amino]-1,3-thiazol-5-yl]phenyl]propanoic acid is sourced from PubChem (CID 67148111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).