(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]propanoic acid

C25H25Cl2N3O4 — CID 24864719

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCCCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C25H25Cl2N3O4/c26-19-6-5-7-20(27)23(19)24(31)30-21(25(32)33)16-17-9-11-18(12-10-17)34-15-4-3-14-29-22-8-1-2-13-28-22/h1-2,5-13,21H,3-4,14-16H2,(H,28,29)(H,30,31)(H,32,33)/t21-/m0/s1
InChIKeyHKOMVWLUPCUKGC-NRFANRHFSA-N
MW502.40 g/mol
LogP5.09
Rot. Bonds12

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]propanoic acid (PubChem CID 24864719) has the molecular formula C25H25Cl2N3O4 and a molecular weight of 502.40 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]propanoic acid
PubChem CID24864719
Molecular FormulaC25H25Cl2N3O4
Molecular Weight502.40 g/mol
Exact Mass501.12
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCCCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C25H25Cl2N3O4/c26-19-6-5-7-20(27)23(19)24(31)30-21(25(32)33)16-17-9-11-18(12-10-17)34-15-4-3-14-29-22-8-1-2-13-28-22/h1-2,5-13,21H,3-4,14-16H2,(H,28,29)(H,30,31)(H,32,33)/t21-/m0/s1
InChIKeyHKOMVWLUPCUKGC-NRFANRHFSA-N
XLogP5.09
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.40
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 5328716
CID 5328716
CID 5328717
CID 5328717
CID 24864721
CID 24864721
CID 24864898
CID 24864898
CID 24866515
CID 24866515
CID 25025937
CID 25025937
CID 59665343
CID 59665343
CID 59665480
CID 59665480
CID 68900219
CID 68900219
CID 70694228
CID 70694228
CID 71550913
CID 71550913
CID 16665100
CID 16665100

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]propanoic acid (CID 24864719) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(OCCCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]propanoic acid?
The InChIKey is HKOMVWLUPCUKGC-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25Cl2N3O4/c26-19-6-5-7-20(27)23(19)24(31)30-21(25(32)33)16-17-9-11-18(12-10-17)34-15-4-3-14-29-22-8-1-2-13-28-22/h1-2,5-13,21H,3-4,14-16H2,(H,28,29)(H,30,31)(H,32,33)/t21-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]propanoic acid has a molecular weight of 502.40 g/mol, XLogP of 5.09, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]propanoic acid is sourced from PubChem (CID 24864719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).