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

C19H33N3O6 — CID 59932731

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

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

prop-2-enyl 4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 59932731) has the molecular formula C19H33N3O6 and a molecular weight of 399.49 g/mol. Its IUPAC name is prop-2-enyl 4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameprop-2-enyl 4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID59932731
Molecular FormulaC19H33N3O6
Molecular Weight399.49 g/mol
Exact Mass399.24
IUPAC Nameprop-2-enyl 4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESC=CCOC(=O)CC(NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIInChI=1S/C19H33N3O6/c1-9-10-27-13(23)11-12(21-17(26)28-19(5,6)7)15(24)22-14(16(25)20-8)18(2,3)4/h9,12,14H,1,10-11H2,2-8H3,(H,20,25)(H,21,26)(H,22,24)/t12?,14-/m1/s1
InChIKeyWDDUZTGKRFUJNM-TYZXPVIJSA-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'}

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

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Launch Full Analysis

Related Compounds

3(R)-arnino-N-(2,2-dimethyl-1(S)-(methylcarbamoyl)propyl)succinamic acid allyl ester trifluoroacetate salt
CID 86584409
H-DL-Asp(Oallyl)-DL-Gly(tBu)-NHMe.TFA
CID 88171500
Alloc-Val-Asn-Val-OtBu
CID 135071534
Alloc-Val-Asn(Me)-Val-OtBu
CID 154719844
Boc-DL-Asp(Oallyl)-DL-Gly(tBu)-NHMe
CID 20696912
Boc-Asp(OtBu)-N(allyl)Gly-OEt
CID 22852533
3-allyloxycarbonylamino-N-methoxy-N-methyl-succinamic acid tert-butyl ester
CID 23598711
Boc-Asp-N(allyl)bAla-OEt
CID 53998069
3(R)-(t-butoxycarbonylamino)-N-(2,2-dimethyl-1(S)-(methylcarbamoyl)propyl)succinamic acid allyl ester
CID 54424559
H-D-Asp(Oallyl)-Gly(tBu)-NHMe
CID 54437495
tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-(prop-2-enoxycarbonylamino)butanoate
CID 58595231
Boc-D-Asp(Oallyl)-Gly(tBu)-Me
CID 59877360

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of prop-2-enyl 4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 59932731) is prop-2-enyl 4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for prop-2-enyl 4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for prop-2-enyl 4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is C=CCOC(=O)CC(NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)NC)C(C)(C)C.
What is the InChIKey of prop-2-enyl 4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is WDDUZTGKRFUJNM-TYZXPVIJSA-N. The full InChI is InChI=1S/C19H33N3O6/c1-9-10-27-13(23)11-12(21-17(26)28-19(5,6)7)15(24)22-14(16(25)20-8)18(2,3)4/h9,12,14H,1,10-11H2,2-8H3,(H,20,25)(H,21,26)(H,22,24)/t12?,14-/m1/s1.
What are the key properties of prop-2-enyl 4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
prop-2-enyl 4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-[(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 4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 59932731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).