(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2-oxochromen-3-yl)quinolin-5-yl]propanoic acid

C28H18Cl2N2O5 — CID 146614493

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2-oxochromen-3-yl)quinolin-5-yl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2cc3ccccc3oc2=O)c2ncccc12)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C28H18Cl2N2O5/c29-20-7-3-8-21(30)24(20)26(33)32-22(27(34)35)14-15-10-11-18(25-17(15)6-4-12-31-25)19-13-16-5-1-2-9-23(16)37-28(19)36/h1-13,22H,14H2,(H,32,33)(H,34,35)/t22-/m0/s1
InChIKeySZFZXKQLPUMANS-QFIPXVFZSA-N
MW533.37 g/mol
LogP5.74
Rot. Bonds6

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2-oxochromen-3-yl)quinolin-5-yl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2-oxochromen-3-yl)quinolin-5-yl]propanoic acid (PubChem CID 146614493) has the molecular formula C28H18Cl2N2O5 and a molecular weight of 533.37 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2-oxochromen-3-yl)quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2-oxochromen-3-yl)quinolin-5-yl]propanoic acid
PubChem CID146614493
Molecular FormulaC28H18Cl2N2O5
Molecular Weight533.37 g/mol
Exact Mass532.06
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2-oxochromen-3-yl)quinolin-5-yl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2cc3ccccc3oc2=O)c2ncccc12)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C28H18Cl2N2O5/c29-20-7-3-8-21(30)24(20)26(33)32-22(27(34)35)14-15-10-11-18(25-17(15)6-4-12-31-25)19-13-16-5-1-2-9-23(16)37-28(19)36/h1-13,22H,14H2,(H,32,33)(H,34,35)/t22-/m0/s1
InChIKeySZFZXKQLPUMANS-QFIPXVFZSA-N
XLogP5.74
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.37
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[8-(4-chloroisoquinolin-3-yl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
CID 146567076
2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-fluoroquinolin-8-yl)quinolin-5-yl]propanoic acid
CID 146566997
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3-fluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid
CID 146584666
2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid
CID 146585060
(2S)-3-[8-[2-chloro-6-(difluoromethoxy)-4-fluorophenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
CID 146615238
(2S)-2-[[4-(difluoromethylsulfonylamino)-2,6-difluorobenzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid
CID 146615045
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid
CID 146614487
3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoic acid
CID 146567193
(2S)-3-[8-(2-chloro-4-methylphenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[2,2,2-trifluoro-1-(oxan-4-yl)ethyl]amino]benzoyl]amino]propanoic acid
CID 163716146
(2S)-3-[8-(2-chloro-4-methylphenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]propanoic acid
CID 163690761
methyl (2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenylcarbamoyl)benzoyl]amino]propanoate
CID 153494012
(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-propan-2-ylmorpholin-4-yl]benzoyl]amino]propanoic acid
CID 146615014

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2-oxochromen-3-yl)quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2-oxochromen-3-yl)quinolin-5-yl]propanoic acid (CID 146614493) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2-oxochromen-3-yl)quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2-oxochromen-3-yl)quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2-oxochromen-3-yl)quinolin-5-yl]propanoic acid is O=C(N[C@@H](Cc1ccc(-c2cc3ccccc3oc2=O)c2ncccc12)C(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2-oxochromen-3-yl)quinolin-5-yl]propanoic acid?
The InChIKey is SZFZXKQLPUMANS-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H18Cl2N2O5/c29-20-7-3-8-21(30)24(20)26(33)32-22(27(34)35)14-15-10-11-18(25-17(15)6-4-12-31-25)19-13-16-5-1-2-9-23(16)37-28(19)36/h1-13,22H,14H2,(H,32,33)(H,34,35)/t22-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2-oxochromen-3-yl)quinolin-5-yl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2-oxochromen-3-yl)quinolin-5-yl]propanoic acid has a molecular weight of 533.37 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2-oxochromen-3-yl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146614493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).