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

C24H24ClN3O4 — CID 24866519

IUPAC(2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
SMILESCNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccccc3Cl)C(=O)O)cc2)n1
InChIInChI=1S/C24H24ClN3O4/c1-26-22-8-4-5-17(27-22)13-14-32-18-11-9-16(10-12-18)15-21(24(30)31)28-23(29)19-6-2-3-7-20(19)25/h2-12,21H,13-15H2,1H3,(H,26,27)(H,28,29)(H,30,31)/t21-/m0/s1
InChIKeyWYPGVVZBOCXSCK-NRFANRHFSA-N
MW453.93 g/mol
LogP3.82
Rot. Bonds10

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

(2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (PubChem CID 24866519) has the molecular formula C24H24ClN3O4 and a molecular weight of 453.93 g/mol. Its IUPAC name is (2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
PubChem CID24866519
Molecular FormulaC24H24ClN3O4
Molecular Weight453.93 g/mol
Exact Mass453.15
IUPAC Name(2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
SMILESCNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccccc3Cl)C(=O)O)cc2)n1
InChIInChI=1S/C24H24ClN3O4/c1-26-22-8-4-5-17(27-22)13-14-32-18-11-9-16(10-12-18)15-21(24(30)31)28-23(29)19-6-2-3-7-20(19)25/h2-12,21H,13-15H2,1H3,(H,26,27)(H,28,29)(H,30,31)/t21-/m0/s1
InChIKeyWYPGVVZBOCXSCK-NRFANRHFSA-N
XLogP3.82
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (CID 24866519) is (2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccccc3Cl)C(=O)O)cc2)n1.
What is the InChIKey of (2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The InChIKey is WYPGVVZBOCXSCK-NRFANRHFSA-N. The full InChI is InChI=1S/C24H24ClN3O4/c1-26-22-8-4-5-17(27-22)13-14-32-18-11-9-16(10-12-18)15-21(24(30)31)28-23(29)19-6-2-3-7-20(19)25/h2-12,21H,13-15H2,1H3,(H,26,27)(H,28,29)(H,30,31)/t21-/m0/s1.
What are the key properties of (2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
(2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid has a molecular weight of 453.93 g/mol, XLogP of 3.82, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 24866519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).