(2S)-N-[3-(3,4-dichlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-2-(2-methylpropyl)butanediamide

C18H25Cl2N3O5 — CID 22946158

IUPAC(2S)-N-[3-(3,4-dichlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-2-(2-methylpropyl)butanediamide
SMILESCNC(=O)C(Cc1ccc(Cl)c(Cl)c1)NC(=O)[C@@](O)(CC(=O)NO)CC(C)C
InChIInChI=1S/C18H25Cl2N3O5/c1-10(2)8-18(27,9-15(24)23-28)17(26)22-14(16(25)21-3)7-11-4-5-12(19)13(20)6-11/h4-6,10,14,27-28H,7-9H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)/t14?,18-/m0/s1
InChIKeyPSYKLVPKHBTJEQ-IBYPIGCZSA-N
MW434.32 g/mol
LogP1.44
Rot. Bonds9

About (2S)-N-[3-(3,4-dichlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-2-(2-methylpropyl)butanediamide

(2S)-N-[3-(3,4-dichlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-2-(2-methylpropyl)butanediamide (PubChem CID 22946158) has the molecular formula C18H25Cl2N3O5 and a molecular weight of 434.32 g/mol. Its IUPAC name is (2S)-N-[3-(3,4-dichlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-2-(2-methylpropyl)butanediamide.

Molecular Properties

Compound Name(2S)-N-[3-(3,4-dichlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-2-(2-methylpropyl)butanediamide
PubChem CID22946158
Molecular FormulaC18H25Cl2N3O5
Molecular Weight434.32 g/mol
Exact Mass433.12
IUPAC Name(2S)-N-[3-(3,4-dichlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-2-(2-methylpropyl)butanediamide
SMILESCNC(=O)C(Cc1ccc(Cl)c(Cl)c1)NC(=O)[C@@](O)(CC(=O)NO)CC(C)C
InChIInChI=1S/C18H25Cl2N3O5/c1-10(2)8-18(27,9-15(24)23-28)17(26)22-14(16(25)21-3)7-11-4-5-12(19)13(20)6-11/h4-6,10,14,27-28H,7-9H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)/t14?,18-/m0/s1
InChIKeyPSYKLVPKHBTJEQ-IBYPIGCZSA-N
XLogP1.44
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 51.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(3,4-dichlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-2-(2-methylpropyl)butanediamide?
The IUPAC name of (2S)-N-[3-(3,4-dichlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-2-(2-methylpropyl)butanediamide (CID 22946158) is (2S)-N-[3-(3,4-dichlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-2-(2-methylpropyl)butanediamide.
What is the SMILES notation for (2S)-N-[3-(3,4-dichlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-2-(2-methylpropyl)butanediamide?
The canonical SMILES for (2S)-N-[3-(3,4-dichlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-2-(2-methylpropyl)butanediamide is CNC(=O)C(Cc1ccc(Cl)c(Cl)c1)NC(=O)[C@@](O)(CC(=O)NO)CC(C)C.
What is the InChIKey of (2S)-N-[3-(3,4-dichlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-2-(2-methylpropyl)butanediamide?
The InChIKey is PSYKLVPKHBTJEQ-IBYPIGCZSA-N. The full InChI is InChI=1S/C18H25Cl2N3O5/c1-10(2)8-18(27,9-15(24)23-28)17(26)22-14(16(25)21-3)7-11-4-5-12(19)13(20)6-11/h4-6,10,14,27-28H,7-9H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)/t14?,18-/m0/s1.
What are the key properties of (2S)-N-[3-(3,4-dichlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-2-(2-methylpropyl)butanediamide?
(2S)-N-[3-(3,4-dichlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-2-(2-methylpropyl)butanediamide has a molecular weight of 434.32 g/mol, XLogP of 1.44, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(3,4-dichlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-2-(2-methylpropyl)butanediamide is sourced from PubChem (CID 22946158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).