(3S)-3-[3-(6-methoxy-3-pyridinyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid

C22H22N4O6 — CID 175562880

IUPAC(3S)-3-[3-(6-methoxy-3-pyridinyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCOc1ccc(-c2cccc([C@H](CC(=O)O)NC(=O)NC3C(=O)C=CN(C)C3=O)c2)cn1
InChIInChI=1S/C22H22N4O6/c1-26-9-8-17(27)20(21(26)30)25-22(31)24-16(11-19(28)29)14-5-3-4-13(10-14)15-6-7-18(32-2)23-12-15/h3-10,12,16,20H,11H2,1-2H3,(H,28,29)(H2,24,25,31)/t16-,20?/m0/s1
InChIKeyXULJYZZTOQDVAX-DJZRFWRSSA-N
MW438.44 g/mol
LogP1.50
Rot. Bonds7

About (3S)-3-[3-(6-methoxy-3-pyridinyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid

(3S)-3-[3-(6-methoxy-3-pyridinyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid (PubChem CID 175562880) has the molecular formula C22H22N4O6 and a molecular weight of 438.44 g/mol. Its IUPAC name is (3S)-3-[3-(6-methoxy-3-pyridinyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-(6-methoxy-3-pyridinyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
PubChem CID175562880
Molecular FormulaC22H22N4O6
Molecular Weight438.44 g/mol
Exact Mass438.15
IUPAC Name(3S)-3-[3-(6-methoxy-3-pyridinyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCOc1ccc(-c2cccc([C@H](CC(=O)O)NC(=O)NC3C(=O)C=CN(C)C3=O)c2)cn1
InChIInChI=1S/C22H22N4O6/c1-26-9-8-17(27)20(21(26)30)25-22(31)24-16(11-19(28)29)14-5-3-4-13(10-14)15-6-7-18(32-2)23-12-15/h3-10,12,16,20H,11H2,1-2H3,(H,28,29)(H2,24,25,31)/t16-,20?/m0/s1
InChIKeyXULJYZZTOQDVAX-DJZRFWRSSA-N
XLogP1.50
TPSA137.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[3-(3-chlorophenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175563044
3-(3-methoxy-5-phenylphenyl)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175002334
sodium;(3S)-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride
CID 175002527
(3S)-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175002321
sodium;3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid;hydride
CID 175005731
3-(2-methoxy-5-phenylphenyl)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175002663
(3S)-3-[3-(2,4-difluorophenoxy)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175492608
(3S)-3-(2-fluoro-5-phenylphenyl)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175563111
3-[(1,6-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)phenyl]propanoic acid
CID 175002062
sodium (3S)-3-[3-methoxy-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoate
CID 175930016
(3S)-3-[5-(2,6-dimethylphenyl)-2-fluorophenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 175929991
3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[4-[(4-methylphenyl)methyl]phenyl]propanoic acid
CID 175025991

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(6-methoxy-3-pyridinyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid?
The IUPAC name of (3S)-3-[3-(6-methoxy-3-pyridinyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid (CID 175562880) is (3S)-3-[3-(6-methoxy-3-pyridinyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (3S)-3-[3-(6-methoxy-3-pyridinyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid?
The canonical SMILES for (3S)-3-[3-(6-methoxy-3-pyridinyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid is COc1ccc(-c2cccc([C@H](CC(=O)O)NC(=O)NC3C(=O)C=CN(C)C3=O)c2)cn1.
What is the InChIKey of (3S)-3-[3-(6-methoxy-3-pyridinyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid?
The InChIKey is XULJYZZTOQDVAX-DJZRFWRSSA-N. The full InChI is InChI=1S/C22H22N4O6/c1-26-9-8-17(27)20(21(26)30)25-22(31)24-16(11-19(28)29)14-5-3-4-13(10-14)15-6-7-18(32-2)23-12-15/h3-10,12,16,20H,11H2,1-2H3,(H,28,29)(H2,24,25,31)/t16-,20?/m0/s1.
What are the key properties of (3S)-3-[3-(6-methoxy-3-pyridinyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid?
(3S)-3-[3-(6-methoxy-3-pyridinyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid has a molecular weight of 438.44 g/mol, XLogP of 1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(6-methoxy-3-pyridinyl)phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 175562880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).