(2R,3S)-3-[4-[4-(cyclopropylmethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid

C26H30N4O5 — CID 130278545

IUPAC(2R,3S)-3-[4-[4-(cyclopropylmethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid
SMILESCc1ccc(Cn2c(Nc3ccc(OCC4CC4)cc3)nc(=O)n([C@@H](C)[C@@H](C)C(=O)O)c2=O)cc1
InChIInChI=1S/C26H30N4O5/c1-16-4-6-19(7-5-16)14-29-24(27-21-10-12-22(13-11-21)35-15-20-8-9-20)28-25(33)30(26(29)34)18(3)17(2)23(31)32/h4-7,10-13,17-18,20H,8-9,14-15H2,1-3H3,(H,31,32)(H,27,28,33)/t17-,18+/m1/s1
InChIKeyZCVHSYXNAKNWGA-MSOLQXFVSA-N
MW478.55 g/mol
LogP3.58
Rot. Bonds10

About (2R,3S)-3-[4-[4-(cyclopropylmethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid

(2R,3S)-3-[4-[4-(cyclopropylmethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid (PubChem CID 130278545) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is (2R,3S)-3-[4-[4-(cyclopropylmethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-[4-[4-(cyclopropylmethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid
PubChem CID130278545
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Name(2R,3S)-3-[4-[4-(cyclopropylmethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid
SMILESCc1ccc(Cn2c(Nc3ccc(OCC4CC4)cc3)nc(=O)n([C@@H](C)[C@@H](C)C(=O)O)c2=O)cc1
InChIInChI=1S/C26H30N4O5/c1-16-4-6-19(7-5-16)14-29-24(27-21-10-12-22(13-11-21)35-15-20-8-9-20)28-25(33)30(26(29)34)18(3)17(2)23(31)32/h4-7,10-13,17-18,20H,8-9,14-15H2,1-3H3,(H,31,32)(H,27,28,33)/t17-,18+/m1/s1
InChIKeyZCVHSYXNAKNWGA-MSOLQXFVSA-N
XLogP3.58
TPSA115.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,3S)-3-[4-[4-(cyclopropylmethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic 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 (2R,3S)-3-[4-[4-(cyclopropylmethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid?
The IUPAC name of (2R,3S)-3-[4-[4-(cyclopropylmethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid (CID 130278545) is (2R,3S)-3-[4-[4-(cyclopropylmethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for (2R,3S)-3-[4-[4-(cyclopropylmethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid?
The canonical SMILES for (2R,3S)-3-[4-[4-(cyclopropylmethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid is Cc1ccc(Cn2c(Nc3ccc(OCC4CC4)cc3)nc(=O)n([C@@H](C)[C@@H](C)C(=O)O)c2=O)cc1.
What is the InChIKey of (2R,3S)-3-[4-[4-(cyclopropylmethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid?
The InChIKey is ZCVHSYXNAKNWGA-MSOLQXFVSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-16-4-6-19(7-5-16)14-29-24(27-21-10-12-22(13-11-21)35-15-20-8-9-20)28-25(33)30(26(29)34)18(3)17(2)23(31)32/h4-7,10-13,17-18,20H,8-9,14-15H2,1-3H3,(H,31,32)(H,27,28,33)/t17-,18+/m1/s1.
What are the key properties of (2R,3S)-3-[4-[4-(cyclopropylmethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid?
(2R,3S)-3-[4-[4-(cyclopropylmethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid has a molecular weight of 478.55 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[4-[4-(cyclopropylmethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 130278545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).