prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]acetate

C21H37N3O6 — CID 100936973

IUPACprop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]acetate
SMILESC=CCOC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C21H37N3O6/c1-9-10-29-16(25)12-22-18(26)15(11-13(2)3)23-19(27)17(14(4)5)24-20(28)30-21(6,7)8/h9,13-15,17H,1,10-12H2,2-8H3,(H,22,26)(H,23,27)(H,24,28)/t15-,17-/m0/s1
InChIKeyJGOXQAJZKBXAFY-RDJZCZTQSA-N
MW427.54 g/mol
LogP1.91
Rot. Bonds11

About prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]acetate

prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]acetate (PubChem CID 100936973) has the molecular formula C21H37N3O6 and a molecular weight of 427.54 g/mol. Its IUPAC name is prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]acetate
PubChem CID100936973
Molecular FormulaC21H37N3O6
Molecular Weight427.54 g/mol
Exact Mass427.27
IUPAC Nameprop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]acetate
SMILESC=CCOC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C21H37N3O6/c1-9-10-29-16(25)12-22-18(26)15(11-13(2)3)23-19(27)17(14(4)5)24-20(28)30-21(6,7)8/h9,13-15,17H,1,10-12H2,2-8H3,(H,22,26)(H,23,27)(H,24,28)/t15-,17-/m0/s1
InChIKeyJGOXQAJZKBXAFY-RDJZCZTQSA-N
XLogP1.91
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]acetate with MolForge

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Related Compounds

[(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-4-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-oxobutanoate
CID 45139743
[(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-5-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoate
CID 45139745
ethyl (E)-4-[[(2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoyl]amino]but-2-enoate
CID 145960839
ethyl (E)-4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]but-2-enoate
CID 145960951
Boc-N-propenyl-Gly-Ile-Val-OMe
CID 468798
Glycine, (N-(N-(N-carboxy-L-leucyl)-L-leucyl)-,) N-tert-butyl methyl ester
CID 282884
ethyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 10892878
N-(tert-Butoxycarbonyl)-O-allyl-L-seryl-alpha-aminoisobutyryl-L-valine methyl ester
CID 86671354
Glycine, N-[N-[N-[(1,1-dimethylethoxy)carbonyl]-L-leucyl]-L-leucyl]-, methyl ester
CID 21140240
N-{[(Prop-2-en-1-yl)oxy]carbonyl}leucylglycinamide
CID 344240
l-Norvaline, N-allyloxycarbonyl-, isohexyl ester
CID 91722483
Boc-Val-Leu-D-Gly(allyl)-OMe
CID 10527135

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]acetate?
The IUPAC name of prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]acetate (CID 100936973) is prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]acetate.
What is the SMILES notation for prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]acetate?
The canonical SMILES for prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]acetate is C=CCOC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]acetate?
The InChIKey is JGOXQAJZKBXAFY-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H37N3O6/c1-9-10-29-16(25)12-22-18(26)15(11-13(2)3)23-19(27)17(14(4)5)24-20(28)30-21(6,7)8/h9,13-15,17H,1,10-12H2,2-8H3,(H,22,26)(H,23,27)(H,24,28)/t15-,17-/m0/s1.
What are the key properties of prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]acetate?
prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]acetate has a molecular weight of 427.54 g/mol, XLogP of 1.91, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]acetate is sourced from PubChem (CID 100936973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).