(3R)-3-(4-chlorophenyl)-4-[[6-hydroxy-1-(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]butanoic acid

C19H22ClN3O6 — CID 135895725

IUPAC(3R)-3-(4-chlorophenyl)-4-[[6-hydroxy-1-(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]butanoic acid
SMILESCOCCCn1c(O)c(/C=N/C[C@H](CC(=O)O)c2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C19H22ClN3O6/c1-29-8-2-7-23-18(27)15(17(26)22-19(23)28)11-21-10-13(9-16(24)25)12-3-5-14(20)6-4-12/h3-6,11,13,27H,2,7-10H2,1H3,(H,24,25)(H,22,26,28)/b21-11+/t13-/m0/s1
InChIKeyCNNYIFIGKDNCIK-PUFAJPFRSA-N
MW423.85 g/mol
LogP1.61
Rot. Bonds10

About (3R)-3-(4-chlorophenyl)-4-[[6-hydroxy-1-(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]butanoic acid

(3R)-3-(4-chlorophenyl)-4-[[6-hydroxy-1-(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]butanoic acid (PubChem CID 135895725) has the molecular formula C19H22ClN3O6 and a molecular weight of 423.85 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-4-[[6-hydroxy-1-(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-4-[[6-hydroxy-1-(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]butanoic acid
PubChem CID135895725
Molecular FormulaC19H22ClN3O6
Molecular Weight423.85 g/mol
Exact Mass423.12
IUPAC Name(3R)-3-(4-chlorophenyl)-4-[[6-hydroxy-1-(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]butanoic acid
SMILESCOCCCn1c(O)c(/C=N/C[C@H](CC(=O)O)c2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C19H22ClN3O6/c1-29-8-2-7-23-18(27)15(17(26)22-19(23)28)11-21-10-13(9-16(24)25)12-3-5-14(20)6-4-12/h3-6,11,13,27H,2,7-10H2,1H3,(H,24,25)(H,22,26,28)/b21-11+/t13-/m0/s1
InChIKeyCNNYIFIGKDNCIK-PUFAJPFRSA-N
XLogP1.61
TPSA133.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.85
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3R)-3-(4-chlorophenyl)-4-[[6-hydroxy-1-(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-4-[[6-hydroxy-1-(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]butanoic acid?
The IUPAC name of (3R)-3-(4-chlorophenyl)-4-[[6-hydroxy-1-(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]butanoic acid (CID 135895725) is (3R)-3-(4-chlorophenyl)-4-[[6-hydroxy-1-(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]butanoic acid.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-4-[[6-hydroxy-1-(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]butanoic acid?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-4-[[6-hydroxy-1-(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]butanoic acid is COCCCn1c(O)c(/C=N/C[C@H](CC(=O)O)c2ccc(Cl)cc2)c(=O)[nH]c1=O.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-4-[[6-hydroxy-1-(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]butanoic acid?
The InChIKey is CNNYIFIGKDNCIK-PUFAJPFRSA-N. The full InChI is InChI=1S/C19H22ClN3O6/c1-29-8-2-7-23-18(27)15(17(26)22-19(23)28)11-21-10-13(9-16(24)25)12-3-5-14(20)6-4-12/h3-6,11,13,27H,2,7-10H2,1H3,(H,24,25)(H,22,26,28)/b21-11+/t13-/m0/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-4-[[6-hydroxy-1-(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]butanoic acid?
(3R)-3-(4-chlorophenyl)-4-[[6-hydroxy-1-(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]butanoic acid has a molecular weight of 423.85 g/mol, XLogP of 1.61, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-4-[[6-hydroxy-1-(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]butanoic acid is sourced from PubChem (CID 135895725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).