(2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoic acid

C25H30ClN3O5 — CID 122197896

IUPAC(2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoic acid
SMILESCc1cc(NC2CC(=O)N(C[C@H](C)C(=O)O)C(=O)N2Cc2ccc(Cl)cc2)ccc1OC(C)C
InChIInChI=1S/C25H30ClN3O5/c1-15(2)34-21-10-9-20(11-16(21)3)27-22-12-23(30)29(13-17(4)24(31)32)25(33)28(22)14-18-5-7-19(26)8-6-18/h5-11,15,17,22,27H,12-14H2,1-4H3,(H,31,32)/t17-,22?/m0/s1
InChIKeyGPSNYHSFFWVPRP-LBOXEOMUSA-N
MW487.98 g/mol
LogP4.75
Rot. Bonds9

About (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoic acid

(2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoic acid (PubChem CID 122197896) has the molecular formula C25H30ClN3O5 and a molecular weight of 487.98 g/mol. Its IUPAC name is (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoic acid
PubChem CID122197896
Molecular FormulaC25H30ClN3O5
Molecular Weight487.98 g/mol
Exact Mass487.19
IUPAC Name(2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoic acid
SMILESCc1cc(NC2CC(=O)N(C[C@H](C)C(=O)O)C(=O)N2Cc2ccc(Cl)cc2)ccc1OC(C)C
InChIInChI=1S/C25H30ClN3O5/c1-15(2)34-21-10-9-20(11-16(21)3)27-22-12-23(30)29(13-17(4)24(31)32)25(33)28(22)14-18-5-7-19(26)8-6-18/h5-11,15,17,22,27H,12-14H2,1-4H3,(H,31,32)/t17-,22?/m0/s1
InChIKeyGPSNYHSFFWVPRP-LBOXEOMUSA-N
XLogP4.75
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.98
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoic acid (CID 122197896) is (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoic acid is Cc1cc(NC2CC(=O)N(C[C@H](C)C(=O)O)C(=O)N2Cc2ccc(Cl)cc2)ccc1OC(C)C.
What is the InChIKey of (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoic acid?
The InChIKey is GPSNYHSFFWVPRP-LBOXEOMUSA-N. The full InChI is InChI=1S/C25H30ClN3O5/c1-15(2)34-21-10-9-20(11-16(21)3)27-22-12-23(30)29(13-17(4)24(31)32)25(33)28(22)14-18-5-7-19(26)8-6-18/h5-11,15,17,22,27H,12-14H2,1-4H3,(H,31,32)/t17-,22?/m0/s1.
What are the key properties of (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoic acid?
(2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoic acid has a molecular weight of 487.98 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 122197896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).