(2S)-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]-2-[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]propanoic acid

C24H20FN3O4 — CID 59895926

IUPAC(2S)-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]-2-[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]propanoic acid
SMILESCc1cc2ccc(F)cc2c(Nc2ccc(C[C@H](Nc3c(C)c(=O)c3=O)C(=O)O)cc2)n1
InChIInChI=1S/C24H20FN3O4/c1-12-9-15-5-6-16(25)11-18(15)23(26-12)27-17-7-3-14(4-8-17)10-19(24(31)32)28-20-13(2)21(29)22(20)30/h3-9,11,19,28H,10H2,1-2H3,(H,26,27)(H,31,32)/t19-/m0/s1
InChIKeyKBXDNCOUOKVJND-IBGZPJMESA-N
MW433.44 g/mol
LogP3.44
Rot. Bonds7

About (2S)-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]-2-[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]propanoic acid

(2S)-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]-2-[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]propanoic acid (PubChem CID 59895926) has the molecular formula C24H20FN3O4 and a molecular weight of 433.44 g/mol. Its IUPAC name is (2S)-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]-2-[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]-2-[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]propanoic acid
PubChem CID59895926
Molecular FormulaC24H20FN3O4
Molecular Weight433.44 g/mol
Exact Mass433.14
IUPAC Name(2S)-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]-2-[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]propanoic acid
SMILESCc1cc2ccc(F)cc2c(Nc2ccc(C[C@H](Nc3c(C)c(=O)c3=O)C(=O)O)cc2)n1
InChIInChI=1S/C24H20FN3O4/c1-12-9-15-5-6-16(25)11-18(15)23(26-12)27-17-7-3-14(4-8-17)10-19(24(31)32)28-20-13(2)21(29)22(20)30/h3-9,11,19,28H,10H2,1-2H3,(H,26,27)(H,31,32)/t19-/m0/s1
InChIKeyKBXDNCOUOKVJND-IBGZPJMESA-N
XLogP3.44
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid
CID 59895921
2-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoic acid
CID 18613987
3-[4-(isoquinolin-1-ylamino)phenyl]-2-[[2-[methyl(propan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]propanoic acid
CID 18669181
(2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid
CID 20575802
2-[[3,4-dioxo-2-(pentylamino)cyclobuten-1-yl]amino]-3-[4-(isoquinolin-1-ylamino)phenyl]propanoic acid
CID 18669338
(2S)-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid
CID 10205680
methyl 3-[4-[(6-fluoroquinazolin-4-yl)amino]phenyl]-2-methylpropanoate
CID 133466647
(2S)-2-[[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid
CID 20575800
N-[(1S)-1,2-diphenylethyl]-6-fluoro-2-methylquinoline-4-carboxamide
CID 7237810
(2S)-1-[4-[(3-amino-4,6-dimethyl-2-pyridinyl)amino]phenyl]propan-2-ol
CID 67099559
ethyl (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-ethyl-6-methoxyisoquinolin-1-yl)amino]phenyl]propanoate
CID 21345799
(2R)-2-(acridin-9-ylamino)-3-phenylpropanoic acid
CID 7723199

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]-2-[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]-2-[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]propanoic acid (CID 59895926) is (2S)-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]-2-[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]-2-[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]-2-[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]propanoic acid is Cc1cc2ccc(F)cc2c(Nc2ccc(C[C@H](Nc3c(C)c(=O)c3=O)C(=O)O)cc2)n1.
What is the InChIKey of (2S)-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]-2-[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]propanoic acid?
The InChIKey is KBXDNCOUOKVJND-IBGZPJMESA-N. The full InChI is InChI=1S/C24H20FN3O4/c1-12-9-15-5-6-16(25)11-18(15)23(26-12)27-17-7-3-14(4-8-17)10-19(24(31)32)28-20-13(2)21(29)22(20)30/h3-9,11,19,28H,10H2,1-2H3,(H,26,27)(H,31,32)/t19-/m0/s1.
What are the key properties of (2S)-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]-2-[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]propanoic acid?
(2S)-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]-2-[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]propanoic acid has a molecular weight of 433.44 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]-2-[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]propanoic acid is sourced from PubChem (CID 59895926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).