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

C21H37N3O7 — CID 86671354

IUPACmethyl (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoate
SMILESC=CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C21H37N3O7/c1-10-11-30-12-14(22-19(28)31-20(4,5)6)16(25)24-21(7,8)18(27)23-15(13(2)3)17(26)29-9/h10,13-15H,1,11-12H2,2-9H3,(H,22,28)(H,23,27)(H,24,25)/t14-,15-/m0/s1
InChIKeyVSQHTOQWESSNAL-GJZGRUSLSA-N
MW443.54 g/mol
LogP1.29
Rot. Bonds11

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

methyl (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoate (PubChem CID 86671354) has the molecular formula C21H37N3O7 and a molecular weight of 443.54 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoate
PubChem CID86671354
Molecular FormulaC21H37N3O7
Molecular Weight443.54 g/mol
Exact Mass443.26
IUPAC Namemethyl (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoate
SMILESC=CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C21H37N3O7/c1-10-11-30-12-14(22-19(28)31-20(4,5)6)16(25)24-21(7,8)18(27)23-15(13(2)3)17(26)29-9/h10,13-15H,1,11-12H2,2-9H3,(H,22,28)(H,23,27)(H,24,25)/t14-,15-/m0/s1
InChIKeyVSQHTOQWESSNAL-GJZGRUSLSA-N
XLogP1.29
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

Boc-Val-Leu-Gly-Oallyl
CID 100936973
methyl (2S)-2-[(2-amino-2-methylpropanoyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoate
CID 123258532
Alloc-Val-Asn-Val-OtBu
CID 135071534
Alloc-Val-Asn(Me)-Val-OtBu
CID 154719844
methyl O-acryloyl-N-((tert-butoxycarbonyl)-L-leucyl)-L-threoninate
CID 164889153
Boc-Ser(allyl)-Val-Leu-D-Gly(allyl)-OMe
CID 101056888
prop-2-en-1-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate
CID 53841977
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
N-tert-butoxycarbonyl O-allyl L-seryl L-valyl L-valine methyl ester
CID 86671348
O-allyl L-seryl L-valyl L-valine methyl ester
CID 86671349
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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoate (CID 86671354) is methyl (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoate is C=CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoate?
The InChIKey is VSQHTOQWESSNAL-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H37N3O7/c1-10-11-30-12-14(22-19(28)31-20(4,5)6)16(25)24-21(7,8)18(27)23-15(13(2)3)17(26)29-9/h10,13-15H,1,11-12H2,2-9H3,(H,22,28)(H,23,27)(H,24,25)/t14-,15-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoate has a molecular weight of 443.54 g/mol, XLogP of 1.29, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]propanoyl]amino]butanoate is sourced from PubChem (CID 86671354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).