(2S)-3-[4-[2-[6-(cyclopropylmethylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

C27H27Cl2N3O4 — CID 59665328

IUPAC(2S)-3-[4-[2-[6-(cyclopropylmethylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCCc2cccc(NCC3CC3)n2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C27H27Cl2N3O4/c28-21-4-2-5-22(29)25(21)26(33)32-23(27(34)35)15-17-9-11-20(12-10-17)36-14-13-19-3-1-6-24(31-19)30-16-18-7-8-18/h1-6,9-12,18,23H,7-8,13-16H2,(H,30,31)(H,32,33)(H,34,35)/t23-/m0/s1
InChIKeyJIYOXFLRVUFAQT-QHCPKHFHSA-N
MW528.44 g/mol
LogP5.26
Rot. Bonds12

About (2S)-3-[4-[2-[6-(cyclopropylmethylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

(2S)-3-[4-[2-[6-(cyclopropylmethylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (PubChem CID 59665328) has the molecular formula C27H27Cl2N3O4 and a molecular weight of 528.44 g/mol. Its IUPAC name is (2S)-3-[4-[2-[6-(cyclopropylmethylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-[6-(cyclopropylmethylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
PubChem CID59665328
Molecular FormulaC27H27Cl2N3O4
Molecular Weight528.44 g/mol
Exact Mass527.14
IUPAC Name(2S)-3-[4-[2-[6-(cyclopropylmethylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCCc2cccc(NCC3CC3)n2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C27H27Cl2N3O4/c28-21-4-2-5-22(29)25(21)26(33)32-23(27(34)35)15-17-9-11-20(12-10-17)36-14-13-19-3-1-6-24(31-19)30-16-18-7-8-18/h1-6,9-12,18,23H,7-8,13-16H2,(H,30,31)(H,32,33)(H,34,35)/t23-/m0/s1
InChIKeyJIYOXFLRVUFAQT-QHCPKHFHSA-N
XLogP5.26
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.44
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-[6-(cyclopropylmethylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[2-[6-(cyclopropylmethylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (CID 59665328) is (2S)-3-[4-[2-[6-(cyclopropylmethylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-[6-(cyclopropylmethylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[2-[6-(cyclopropylmethylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is O=C(N[C@@H](Cc1ccc(OCCc2cccc(NCC3CC3)n2)cc1)C(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-3-[4-[2-[6-(cyclopropylmethylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The InChIKey is JIYOXFLRVUFAQT-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H27Cl2N3O4/c28-21-4-2-5-22(29)25(21)26(33)32-23(27(34)35)15-17-9-11-20(12-10-17)36-14-13-19-3-1-6-24(31-19)30-16-18-7-8-18/h1-6,9-12,18,23H,7-8,13-16H2,(H,30,31)(H,32,33)(H,34,35)/t23-/m0/s1.
What are the key properties of (2S)-3-[4-[2-[6-(cyclopropylmethylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
(2S)-3-[4-[2-[6-(cyclopropylmethylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid has a molecular weight of 528.44 g/mol, XLogP of 5.26, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-[6-(cyclopropylmethylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 59665328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).