(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)but-1-ynyl]phenyl]propanoic acid

C25H21Cl2N3O3 — CID 24865264

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)but-1-ynyl]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(C#CCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C25H21Cl2N3O3/c26-19-7-5-8-20(27)23(19)24(31)30-21(25(32)33)16-18-12-10-17(11-13-18)6-1-3-14-28-22-9-2-4-15-29-22/h2,4-5,7-13,15,21H,3,14,16H2,(H,28,29)(H,30,31)(H,32,33)/t21-/m0/s1
InChIKeyMHKXMNCZAAKYLC-NRFANRHFSA-N
MW482.37 g/mol
LogP4.67
Rot. Bonds8

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)but-1-ynyl]phenyl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)but-1-ynyl]phenyl]propanoic acid (PubChem CID 24865264) has the molecular formula C25H21Cl2N3O3 and a molecular weight of 482.37 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)but-1-ynyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)but-1-ynyl]phenyl]propanoic acid
PubChem CID24865264
Molecular FormulaC25H21Cl2N3O3
Molecular Weight482.37 g/mol
Exact Mass481.10
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)but-1-ynyl]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(C#CCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C25H21Cl2N3O3/c26-19-7-5-8-20(27)23(19)24(31)30-21(25(32)33)16-18-12-10-17(11-13-18)6-1-3-14-28-22-9-2-4-15-29-22/h2,4-5,7-13,15,21H,3,14,16H2,(H,28,29)(H,30,31)(H,32,33)/t21-/m0/s1
InChIKeyMHKXMNCZAAKYLC-NRFANRHFSA-N
XLogP4.67
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.37
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]phenyl]propanoic acid
CID 70696326
(S)-2-(6-Chloro-pyrimidin-4-ylamino)-3-{4-[(3,5-dichloro-pyridine-4-carbonyl)-amino]-phenyl}-propionic acid
CID 12986829
N-(2,6-dichlorobenzoyl)-4-{3-[6-(methylamino)pyridin-2-yl]propyl}-L-phenylalanine
CID 24865620
N-(2,6-dichlorobenzoyl)-4-[4-(pyridin-2-ylamino)butyl]-L-phenylalanine
CID 24865999
2-(5-Chloro-pyridin-2-ylamino)-3-{4-[(3,5-dichloro-pyridine-4-carbonyl)-amino]-phenyl}-propionic acid
CID 44287661
N-[(2,6-dichlorophenyl)carbonyl]-3-(6-{3-[6-(methylamino)pyridin-2-yl]propyl}pyridin-3-yl)-L-alanine
CID 59665394
N-(2,6-dichlorobenzoyl)-4-[(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylacetyl)amino]-L-phenylalanine
CID 59665407
N-(2,6-Dichlorobenzoyl)-3-(5-{3-[6-(methylamino)pyridin-2-yl]propyl}pyridin-2-yl)-L-alanine
CID 68899361
2-chloro-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 16573403
2-chloro-N-[3-[(4-methyl-2-pyridinyl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 24686889
2-Amino-3-{4-[6-(2,6-dichloro-phenyl)-8-methyl-7-oxo-7,8-dihydro-pyrido[2,3-d]pyrimidin-2-ylamino]-phenyl}-propionic acid
CID 44390885
3-[4-[4-[[(4-Methyl-2-pyridinyl)amino]methyl]phenyl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
CID 46226901

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)but-1-ynyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)but-1-ynyl]phenyl]propanoic acid (CID 24865264) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)but-1-ynyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)but-1-ynyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)but-1-ynyl]phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(C#CCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)but-1-ynyl]phenyl]propanoic acid?
The InChIKey is MHKXMNCZAAKYLC-NRFANRHFSA-N. The full InChI is InChI=1S/C25H21Cl2N3O3/c26-19-7-5-8-20(27)23(19)24(31)30-21(25(32)33)16-18-12-10-17(11-13-18)6-1-3-14-28-22-9-2-4-15-29-22/h2,4-5,7-13,15,21H,3,14,16H2,(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)but-1-ynyl]phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)but-1-ynyl]phenyl]propanoic acid has a molecular weight of 482.37 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)but-1-ynyl]phenyl]propanoic acid is sourced from PubChem (CID 24865264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).