(2S)-N'-hydroxy-N-methyl-N-[1-(methylamino)-1-oxo-4-phenylbutan-2-yl]-2-(2-methylpropyl)butanediamide

C20H31N3O4 — CID 89240992

IUPAC(2S)-N'-hydroxy-N-methyl-N-[1-(methylamino)-1-oxo-4-phenylbutan-2-yl]-2-(2-methylpropyl)butanediamide
SMILESCNC(=O)C(CCc1ccccc1)N(C)C(=O)[C@H](CC(=O)NO)CC(C)C
InChIInChI=1S/C20H31N3O4/c1-14(2)12-16(13-18(24)22-27)20(26)23(4)17(19(25)21-3)11-10-15-8-6-5-7-9-15/h5-9,14,16-17,27H,10-13H2,1-4H3,(H,21,25)(H,22,24)/t16-,17?/m0/s1
InChIKeyOHTRCVIPZOZVDZ-BHWOMJMDSA-N
MW377.49 g/mol
LogP1.75
Rot. Bonds10

About (2S)-N'-hydroxy-N-methyl-N-[1-(methylamino)-1-oxo-4-phenylbutan-2-yl]-2-(2-methylpropyl)butanediamide

(2S)-N'-hydroxy-N-methyl-N-[1-(methylamino)-1-oxo-4-phenylbutan-2-yl]-2-(2-methylpropyl)butanediamide (PubChem CID 89240992) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is (2S)-N'-hydroxy-N-methyl-N-[1-(methylamino)-1-oxo-4-phenylbutan-2-yl]-2-(2-methylpropyl)butanediamide.

Molecular Properties

Compound Name(2S)-N'-hydroxy-N-methyl-N-[1-(methylamino)-1-oxo-4-phenylbutan-2-yl]-2-(2-methylpropyl)butanediamide
PubChem CID89240992
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Name(2S)-N'-hydroxy-N-methyl-N-[1-(methylamino)-1-oxo-4-phenylbutan-2-yl]-2-(2-methylpropyl)butanediamide
SMILESCNC(=O)C(CCc1ccccc1)N(C)C(=O)[C@H](CC(=O)NO)CC(C)C
InChIInChI=1S/C20H31N3O4/c1-14(2)12-16(13-18(24)22-27)20(26)23(4)17(19(25)21-3)11-10-15-8-6-5-7-9-15/h5-9,14,16-17,27H,10-13H2,1-4H3,(H,21,25)(H,22,24)/t16-,17?/m0/s1
InChIKeyOHTRCVIPZOZVDZ-BHWOMJMDSA-N
XLogP1.75
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

(2S)-2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]-methylamino]-4-methylpentanoic acid
CID 88685249
(3R)-N-hydroxy-5-methyl-3-[[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]methyl]hexanamide
CID 11088967
N'-hydroxy-N-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide
CID 87854664
(2S)-N,4-dimethyl-2-(4-phenylbutanoylamino)pentanamide
CID 71457400
N'-hydroxy-N-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide
CID 143203076
2-amino-N-[4-(cyclodecapentaenyl)butan-2-yl]-N-methylacetamide
CID 123171697
(3R)-3-[[2-(benzylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-methylcarbamoyl]-5-methylhexanoic acid
CID 69484811
(2R)-N-[(2S)-3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 73214073
2-amino-N-fluoro-4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 174903207
(2S)-2-[methyl-[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 174426163
(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]-N-(2-phenylethyl)pentanamide
CID 122201431
2-amino-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-phenylbutanamide
CID 114925251

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-hydroxy-N-methyl-N-[1-(methylamino)-1-oxo-4-phenylbutan-2-yl]-2-(2-methylpropyl)butanediamide?
The IUPAC name of (2S)-N'-hydroxy-N-methyl-N-[1-(methylamino)-1-oxo-4-phenylbutan-2-yl]-2-(2-methylpropyl)butanediamide (CID 89240992) is (2S)-N'-hydroxy-N-methyl-N-[1-(methylamino)-1-oxo-4-phenylbutan-2-yl]-2-(2-methylpropyl)butanediamide.
What is the SMILES notation for (2S)-N'-hydroxy-N-methyl-N-[1-(methylamino)-1-oxo-4-phenylbutan-2-yl]-2-(2-methylpropyl)butanediamide?
The canonical SMILES for (2S)-N'-hydroxy-N-methyl-N-[1-(methylamino)-1-oxo-4-phenylbutan-2-yl]-2-(2-methylpropyl)butanediamide is CNC(=O)C(CCc1ccccc1)N(C)C(=O)[C@H](CC(=O)NO)CC(C)C.
What is the InChIKey of (2S)-N'-hydroxy-N-methyl-N-[1-(methylamino)-1-oxo-4-phenylbutan-2-yl]-2-(2-methylpropyl)butanediamide?
The InChIKey is OHTRCVIPZOZVDZ-BHWOMJMDSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-14(2)12-16(13-18(24)22-27)20(26)23(4)17(19(25)21-3)11-10-15-8-6-5-7-9-15/h5-9,14,16-17,27H,10-13H2,1-4H3,(H,21,25)(H,22,24)/t16-,17?/m0/s1.
What are the key properties of (2S)-N'-hydroxy-N-methyl-N-[1-(methylamino)-1-oxo-4-phenylbutan-2-yl]-2-(2-methylpropyl)butanediamide?
(2S)-N'-hydroxy-N-methyl-N-[1-(methylamino)-1-oxo-4-phenylbutan-2-yl]-2-(2-methylpropyl)butanediamide has a molecular weight of 377.49 g/mol, XLogP of 1.75, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-hydroxy-N-methyl-N-[1-(methylamino)-1-oxo-4-phenylbutan-2-yl]-2-(2-methylpropyl)butanediamide is sourced from PubChem (CID 89240992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).