(2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(hydroxymethyl)-2-phenylbutanediamide

C18H27N3O5 — CID 11783486

IUPAC(2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(hydroxymethyl)-2-phenylbutanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](c1ccccc1)[C@H](CO)C(=O)NO)C(C)(C)C
InChIInChI=1S/C18H27N3O5/c1-18(2,3)14(17(25)19-4)20-16(24)13(11-8-6-5-7-9-11)12(10-22)15(23)21-26/h5-9,12-14,22,26H,10H2,1-4H3,(H,19,25)(H,20,24)(H,21,23)/t12-,13+,14+/m0/s1
InChIKeyGKLAUAGSCYZMQP-BFHYXJOUSA-N
MW365.43 g/mol
LogP0.16
Rot. Bonds7

About (2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(hydroxymethyl)-2-phenylbutanediamide

(2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(hydroxymethyl)-2-phenylbutanediamide (PubChem CID 11783486) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is (2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(hydroxymethyl)-2-phenylbutanediamide.

Molecular Properties

Compound Name(2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(hydroxymethyl)-2-phenylbutanediamide
PubChem CID11783486
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Name(2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(hydroxymethyl)-2-phenylbutanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](c1ccccc1)[C@H](CO)C(=O)NO)C(C)(C)C
InChIInChI=1S/C18H27N3O5/c1-18(2,3)14(17(25)19-4)20-16(24)13(11-8-6-5-7-9-11)12(10-22)15(23)21-26/h5-9,12-14,22,26H,10H2,1-4H3,(H,19,25)(H,20,24)(H,21,23)/t12-,13+,14+/m0/s1
InChIKeyGKLAUAGSCYZMQP-BFHYXJOUSA-N
XLogP0.16
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 50.16
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,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(hydroxymethyl)-2-phenylbutanediamide?
The IUPAC name of (2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(hydroxymethyl)-2-phenylbutanediamide (CID 11783486) is (2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(hydroxymethyl)-2-phenylbutanediamide.
What is the SMILES notation for (2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(hydroxymethyl)-2-phenylbutanediamide?
The canonical SMILES for (2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(hydroxymethyl)-2-phenylbutanediamide is CNC(=O)[C@@H](NC(=O)[C@H](c1ccccc1)[C@H](CO)C(=O)NO)C(C)(C)C.
What is the InChIKey of (2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(hydroxymethyl)-2-phenylbutanediamide?
The InChIKey is GKLAUAGSCYZMQP-BFHYXJOUSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-18(2,3)14(17(25)19-4)20-16(24)13(11-8-6-5-7-9-11)12(10-22)15(23)21-26/h5-9,12-14,22,26H,10H2,1-4H3,(H,19,25)(H,20,24)(H,21,23)/t12-,13+,14+/m0/s1.
What are the key properties of (2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(hydroxymethyl)-2-phenylbutanediamide?
(2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(hydroxymethyl)-2-phenylbutanediamide has a molecular weight of 365.43 g/mol, XLogP of 0.16, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(hydroxymethyl)-2-phenylbutanediamide is sourced from PubChem (CID 11783486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).