(2S,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-prop-2-enylbutanediamide

C20H32N4O4S — CID 135582726

IUPAC(2S,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-prop-2-enylbutanediamide
SMILESC=CC[C@H](C(=O)NO)[C@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)C
InChIInChI=1S/C20H32N4O4S/c1-7-8-13(17(26)24-28)14(11-12(2)3)16(25)22-15(20(4,5)6)18(27)23-19-21-9-10-29-19/h7,9-10,12-15,28H,1,8,11H2,2-6H3,(H,22,25)(H,24,26)(H,21,23,27)/t13-,14-,15+/m0/s1
InChIKeyDJYWVAOUWMVLTL-SOUVJXGZSA-N
MW424.57 g/mol
LogP2.97
Rot. Bonds10

About (2S,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-prop-2-enylbutanediamide

(2S,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-prop-2-enylbutanediamide (PubChem CID 135582726) has the molecular formula C20H32N4O4S and a molecular weight of 424.57 g/mol. Its IUPAC name is (2S,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-prop-2-enylbutanediamide.

Molecular Properties

Compound Name(2S,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-prop-2-enylbutanediamide
PubChem CID135582726
Molecular FormulaC20H32N4O4S
Molecular Weight424.57 g/mol
Exact Mass424.21
IUPAC Name(2S,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-prop-2-enylbutanediamide
SMILESC=CC[C@H](C(=O)NO)[C@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)C
InChIInChI=1S/C20H32N4O4S/c1-7-8-13(17(26)24-28)14(11-12(2)3)16(25)22-15(20(4,5)6)18(27)23-19-21-9-10-29-19/h7,9-10,12-15,28H,1,8,11H2,2-6H3,(H,22,25)(H,24,26)(H,21,23,27)/t13-,14-,15+/m0/s1
InChIKeyDJYWVAOUWMVLTL-SOUVJXGZSA-N
XLogP2.97
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-4-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-1H-pyrazole-5-carboxamide
CID 97143321
(2R,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-prop-2-enylbutanediamide
CID 135764051
(2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanamide
CID 91185443
4-methyl-N-[(2S)-4-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-1,3-thiazole-5-carboxamide
CID 97143316
(2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-pyridin-2-ylpropyl)hexanamide
CID 91015129
4-bromo-N-[4-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-1H-pyrrole-2-carboxamide
CID 75397995
(2S,3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-hydroxy-5-methylhexanoic acid
CID 70257923
(2S)-2-methyl-N-(1,3-thiazol-2-yl)pentanamide
CID 7302765
(2S)-2-(methylamino)-N-(1,3-thiazol-2-yl)propanamide
CID 59361268
(3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylhexanoic acid
CID 70082284
1-methyl-N-[(2R)-4-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]pyrazole-4-carboxamide
CID 97143319
1-methyl-N-[(2S)-4-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]pyrazole-4-carboxamide
CID 97143318

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-prop-2-enylbutanediamide?
The IUPAC name of (2S,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-prop-2-enylbutanediamide (CID 135582726) is (2S,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-prop-2-enylbutanediamide.
What is the SMILES notation for (2S,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-prop-2-enylbutanediamide?
The canonical SMILES for (2S,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-prop-2-enylbutanediamide is C=CC[C@H](C(=O)NO)[C@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)C.
What is the InChIKey of (2S,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-prop-2-enylbutanediamide?
The InChIKey is DJYWVAOUWMVLTL-SOUVJXGZSA-N. The full InChI is InChI=1S/C20H32N4O4S/c1-7-8-13(17(26)24-28)14(11-12(2)3)16(25)22-15(20(4,5)6)18(27)23-19-21-9-10-29-19/h7,9-10,12-15,28H,1,8,11H2,2-6H3,(H,22,25)(H,24,26)(H,21,23,27)/t13-,14-,15+/m0/s1.
What are the key properties of (2S,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-prop-2-enylbutanediamide?
(2S,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-prop-2-enylbutanediamide has a molecular weight of 424.57 g/mol, XLogP of 2.97, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-prop-2-enylbutanediamide is sourced from PubChem (CID 135582726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).