methyl 2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate

C24H40N4O9 — CID 86671360

IUPACmethyl 2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate
SMILESC=CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](COCC=C)C(=O)NCC(=O)OC
InChIInChI=1S/C24H40N4O9/c1-9-11-35-14-16(19(30)25-13-18(29)34-8)26-21(32)24(6,7)28-20(31)17(15-36-12-10-2)27-22(33)37-23(3,4)5/h9-10,16-17H,1-2,11-15H2,3-8H3,(H,25,30)(H,26,32)(H,27,33)(H,28,31)/t16-,17-/m0/s1
InChIKeyFIVWWQPHQRZILR-IRXDYDNUSA-N
MW528.60 g/mol
LogP-0.05
Rot. Bonds16

About methyl 2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate

methyl 2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate (PubChem CID 86671360) has the molecular formula C24H40N4O9 and a molecular weight of 528.60 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate
PubChem CID86671360
Molecular FormulaC24H40N4O9
Molecular Weight528.60 g/mol
Exact Mass528.28
IUPAC Namemethyl 2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate
SMILESC=CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](COCC=C)C(=O)NCC(=O)OC
InChIInChI=1S/C24H40N4O9/c1-9-11-35-14-16(19(30)25-13-18(29)34-8)26-21(32)24(6,7)28-20(31)17(15-36-12-10-2)27-22(33)37-23(3,4)5/h9-10,16-17H,1-2,11-15H2,3-8H3,(H,25,30)(H,26,32)(H,27,33)(H,28,31)/t16-,17-/m0/s1
InChIKeyFIVWWQPHQRZILR-IRXDYDNUSA-N
XLogP-0.05
TPSA170.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate with MolForge

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Related Compounds

N-(tert-Butoxycarbonyl)-O-allyl-L-seryl-alpha-aminoisobutyryl-L-valine methyl ester
CID 86671354
methyl (2S)-2-[(2-amino-2-methylpropanoyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoate
CID 123258532
[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxopropyl] 2-methylprop-2-enoate
CID 164668958
Boc-Ser(allyl)-Val-Leu-D-Gly(allyl)-OMe
CID 101056888
methyl 2-[[(6S,12S,16E)-9,9-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-2-carbonyl]amino]acetate
CID 68658427
1-O-ethyl 3-O-prop-2-enyl 2-[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methylamino]propanedioate
CID 70111108
N-tert-butoxycarbonyl O-allyl L-seryl L-valyl L-valine methyl ester
CID 86671348
N-tert-butoxycarbonyl O-allyl L-seryl L-valyl L-valine
CID 86671352
N-tert-butoxycarbonyl O-allyl L-seryl alpha,alpha-dimethylglycyl L-valine
CID 86671353
N-tert-butoxycarbonyl O-allyl L-seryl glycine methyl ester
CID 86671356
methyl 2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]acetate
CID 86671358
N-tert-butoxycarbonyl O-allyl L-seryl L-valyl L-valyl O-allyl L-seryl glycine methyl ester
CID 86671359

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate (CID 86671360) is methyl 2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate is C=CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](COCC=C)C(=O)NCC(=O)OC.
What is the InChIKey of methyl 2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate?
The InChIKey is FIVWWQPHQRZILR-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H40N4O9/c1-9-11-35-14-16(19(30)25-13-18(29)34-8)26-21(32)24(6,7)28-20(31)17(15-36-12-10-2)27-22(33)37-23(3,4)5/h9-10,16-17H,1-2,11-15H2,3-8H3,(H,25,30)(H,26,32)(H,27,33)(H,28,31)/t16-,17-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate?
methyl 2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate has a molecular weight of 528.60 g/mol, XLogP of -0.05, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate is sourced from PubChem (CID 86671360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).