prop-2-enyl (2R)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C19H33N3O6 — CID 139838580

IUPACprop-2-enyl (2R)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESC=CCOC(=O)[C@@H](CC(=O)N[C@H](C(=O)NC)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H33N3O6/c1-9-10-27-16(25)12(21-17(26)28-19(5,6)7)11-13(23)22-14(15(24)20-8)18(2,3)4/h9,12,14H,1,10-11H2,2-8H3,(H,20,24)(H,21,26)(H,22,23)/t12-,14-/m1/s1
InChIKeyBVXKLIGKRVRJAS-TZMCWYRMSA-N
MW399.49 g/mol
LogP1.28
Rot. Bonds8

About prop-2-enyl (2R)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

prop-2-enyl (2R)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 139838580) has the molecular formula C19H33N3O6 and a molecular weight of 399.49 g/mol. Its IUPAC name is prop-2-enyl (2R)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameprop-2-enyl (2R)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID139838580
Molecular FormulaC19H33N3O6
Molecular Weight399.49 g/mol
Exact Mass399.24
IUPAC Nameprop-2-enyl (2R)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESC=CCOC(=O)[C@@H](CC(=O)N[C@H](C(=O)NC)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H33N3O6/c1-9-10-27-16(25)12(21-17(26)28-19(5,6)7)11-13(23)22-14(15(24)20-8)18(2,3)4/h9,12,14H,1,10-11H2,2-8H3,(H,20,24)(H,21,26)(H,22,23)/t12-,14-/m1/s1
InChIKeyBVXKLIGKRVRJAS-TZMCWYRMSA-N
XLogP1.28
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
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2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid
CID 14779836
prop-2-enyl (2R)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90160706
2-hydroxyethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 10539205
methyl 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 59676163
but-3-enyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 58139552
(3S)-4-[[3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 175887824
methyl (2R,3S)-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 10787166
tert-butyl N-[3-hydroxy-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamate
CID 90203567
prop-2-enyl 4-methyl-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]pent-3-enoate
CID 134322919
tert-butyl N-[4-hydroxy-1-(methylamino)-1-oxobutan-2-yl]carbamate
CID 144676019
ethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 140795894

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of prop-2-enyl (2R)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 139838580) is prop-2-enyl (2R)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for prop-2-enyl (2R)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for prop-2-enyl (2R)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is C=CCOC(=O)[C@@H](CC(=O)N[C@H](C(=O)NC)C(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of prop-2-enyl (2R)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is BVXKLIGKRVRJAS-TZMCWYRMSA-N. The full InChI is InChI=1S/C19H33N3O6/c1-9-10-27-16(25)12(21-17(26)28-19(5,6)7)11-13(23)22-14(15(24)20-8)18(2,3)4/h9,12,14H,1,10-11H2,2-8H3,(H,20,24)(H,21,26)(H,22,23)/t12-,14-/m1/s1.
What are the key properties of prop-2-enyl (2R)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
prop-2-enyl (2R)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 399.49 g/mol, XLogP of 1.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 139838580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).