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

C19H27Cl2N3O5 — CID 59873541

IUPAC(2S,3S)-N-[3-(3,4-dichlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide
SMILESCNC(=O)C(Cc1ccc(Cl)c(Cl)c1)NC(=O)[C@](O)(CC(C)C)[C@H](C)C(=O)NO
InChIInChI=1S/C19H27Cl2N3O5/c1-10(2)9-19(28,11(3)16(25)24-29)18(27)23-15(17(26)22-4)8-12-5-6-13(20)14(21)7-12/h5-7,10-11,15,28-29H,8-9H2,1-4H3,(H,22,26)(H,23,27)(H,24,25)/t11-,15?,19+/m1/s1
InChIKeyRTFSLRIEGJJRPJ-GHFIFVTDSA-N
MW448.35 g/mol
LogP1.69
Rot. Bonds9

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

(2S,3S)-N-[3-(3,4-dichlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide (PubChem CID 59873541) has the molecular formula C19H27Cl2N3O5 and a molecular weight of 448.35 g/mol. Its IUPAC name is (2S,3S)-N-[3-(3,4-dichlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide.

Molecular Properties

Compound Name(2S,3S)-N-[3-(3,4-dichlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide
PubChem CID59873541
Molecular FormulaC19H27Cl2N3O5
Molecular Weight448.35 g/mol
Exact Mass447.13
IUPAC Name(2S,3S)-N-[3-(3,4-dichlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide
SMILESCNC(=O)C(Cc1ccc(Cl)c(Cl)c1)NC(=O)[C@](O)(CC(C)C)[C@H](C)C(=O)NO
InChIInChI=1S/C19H27Cl2N3O5/c1-10(2)9-19(28,11(3)16(25)24-29)18(27)23-15(17(26)22-4)8-12-5-6-13(20)14(21)7-12/h5-7,10-11,15,28-29H,8-9H2,1-4H3,(H,22,26)(H,23,27)(H,24,25)/t11-,15?,19+/m1/s1
InChIKeyRTFSLRIEGJJRPJ-GHFIFVTDSA-N
XLogP1.69
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 51.69
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,3S)-N-[3-(3,4-dichlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide?
The IUPAC name of (2S,3S)-N-[3-(3,4-dichlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide (CID 59873541) is (2S,3S)-N-[3-(3,4-dichlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide.
What is the SMILES notation for (2S,3S)-N-[3-(3,4-dichlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide?
The canonical SMILES for (2S,3S)-N-[3-(3,4-dichlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide is CNC(=O)C(Cc1ccc(Cl)c(Cl)c1)NC(=O)[C@](O)(CC(C)C)[C@H](C)C(=O)NO.
What is the InChIKey of (2S,3S)-N-[3-(3,4-dichlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide?
The InChIKey is RTFSLRIEGJJRPJ-GHFIFVTDSA-N. The full InChI is InChI=1S/C19H27Cl2N3O5/c1-10(2)9-19(28,11(3)16(25)24-29)18(27)23-15(17(26)22-4)8-12-5-6-13(20)14(21)7-12/h5-7,10-11,15,28-29H,8-9H2,1-4H3,(H,22,26)(H,23,27)(H,24,25)/t11-,15?,19+/m1/s1.
What are the key properties of (2S,3S)-N-[3-(3,4-dichlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide?
(2S,3S)-N-[3-(3,4-dichlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide has a molecular weight of 448.35 g/mol, XLogP of 1.69, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[3-(3,4-dichlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide is sourced from PubChem (CID 59873541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).