(2R,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-prop-2-enylbutanediamide

C21H30N2O4 — CID 135764051

IUPAC(2R,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-prop-2-enylbutanediamide
SMILESC=CC[C@@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(C)=O
InChIInChI=1S/C21H30N2O4/c1-5-9-17(21(26)23-27)18(12-14(2)3)20(25)22-19(15(4)24)13-16-10-7-6-8-11-16/h5-8,10-11,14,17-19,27H,1,9,12-13H2,2-4H3,(H,22,25)(H,23,26)/t17-,18-,19+/m1/s1
InChIKeyDOECLBQWTWHNID-QRVBRYPASA-N
MW374.48 g/mol
LogP2.66
Rot. Bonds11

About (2R,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-prop-2-enylbutanediamide

(2R,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-prop-2-enylbutanediamide (PubChem CID 135764051) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is (2R,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-prop-2-enylbutanediamide.

Molecular Properties

Compound Name(2R,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-prop-2-enylbutanediamide
PubChem CID135764051
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name(2R,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-prop-2-enylbutanediamide
SMILESC=CC[C@@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(C)=O
InChIInChI=1S/C21H30N2O4/c1-5-9-17(21(26)23-27)18(12-14(2)3)20(25)22-19(15(4)24)13-16-10-7-6-8-11-16/h5-8,10-11,14,17-19,27H,1,9,12-13H2,2-4H3,(H,22,25)(H,23,26)/t17-,18-,19+/m1/s1
InChIKeyDOECLBQWTWHNID-QRVBRYPASA-N
XLogP2.66
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid
CID 70153736
(2R,3R)-N-hydroxy-N'-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
CID 135693200
(2S)-4-methyl-2-(methylamino)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]pentanamide
CID 122429933
(2S,3R)-N-hydroxy-N'-[(2S)-1-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
CID 59117554
[[(2S)-2-[[(2R)-2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]methanesulfonic acid
CID 58582917
2-methoxyethyl (2R)-2-[[(2R)-2-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 59914943
2-methoxyethyl (2S)-2-[[(2R)-2-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 59050300
2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide
CID 14703982
2-methyl-N-(3-oxo-1-phenylbutan-2-yl)-3-phosphanylpropanamide;2-[(2-methyl-3-phosphanylpropanoyl)amino]-3-phenylpropanoic acid
CID 158368568
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 7016090
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide
CID 134827658
(2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-[[2-nitroso-2-(4-phenylphenyl)ethyl]sulfanylmethyl]butanediamide
CID 91930897

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-prop-2-enylbutanediamide?
The IUPAC name of (2R,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-prop-2-enylbutanediamide (CID 135764051) is (2R,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-prop-2-enylbutanediamide.
What is the SMILES notation for (2R,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-prop-2-enylbutanediamide?
The canonical SMILES for (2R,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-prop-2-enylbutanediamide is C=CC[C@@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(C)=O.
What is the InChIKey of (2R,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-prop-2-enylbutanediamide?
The InChIKey is DOECLBQWTWHNID-QRVBRYPASA-N. The full InChI is InChI=1S/C21H30N2O4/c1-5-9-17(21(26)23-27)18(12-14(2)3)20(25)22-19(15(4)24)13-16-10-7-6-8-11-16/h5-8,10-11,14,17-19,27H,1,9,12-13H2,2-4H3,(H,22,25)(H,23,26)/t17-,18-,19+/m1/s1.
What are the key properties of (2R,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-prop-2-enylbutanediamide?
(2R,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-prop-2-enylbutanediamide has a molecular weight of 374.48 g/mol, XLogP of 2.66, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-prop-2-enylbutanediamide is sourced from PubChem (CID 135764051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).