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

C22H39N3O7 — CID 86671348

IUPACmethyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoate
SMILESC=CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C22H39N3O7/c1-10-11-31-12-15(23-21(29)32-22(6,7)8)18(26)24-16(13(2)3)19(27)25-17(14(4)5)20(28)30-9/h10,13-17H,1,11-12H2,2-9H3,(H,23,29)(H,24,26)(H,25,27)/t15-,16-,17-/m0/s1
InChIKeyQDVXXBAYLLQRGN-ULQDDVLXSA-N
MW457.57 g/mol
LogP1.54
Rot. Bonds12

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

methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoate (PubChem CID 86671348) has the molecular formula C22H39N3O7 and a molecular weight of 457.57 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoate
PubChem CID86671348
Molecular FormulaC22H39N3O7
Molecular Weight457.57 g/mol
Exact Mass457.28
IUPAC Namemethyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoate
SMILESC=CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C22H39N3O7/c1-10-11-31-12-15(23-21(29)32-22(6,7)8)18(26)24-16(13(2)3)19(27)25-17(14(4)5)20(28)30-9/h10,13-17H,1,11-12H2,2-9H3,(H,23,29)(H,24,26)(H,25,27)/t15-,16-,17-/m0/s1
InChIKeyQDVXXBAYLLQRGN-ULQDDVLXSA-N
XLogP1.54
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 51.54
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-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoate with MolForge

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Related Compounds

Boc-Val-Leu-Gly-Oallyl
CID 100936973
N-(tert-Butoxycarbonyl)-O-allyl-L-seryl-alpha-aminoisobutyryl-L-valine methyl ester
CID 86671354
[(2S)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]-3-oxopropyl] pent-4-enoate
CID 141873294
prop-2-enyl (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoate
CID 16070369
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
O-allyl L-seryl L-valyl L-valine methyl ester
CID 86671349

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoate (CID 86671348) is methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoate is C=CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoate?
The InChIKey is QDVXXBAYLLQRGN-ULQDDVLXSA-N. The full InChI is InChI=1S/C22H39N3O7/c1-10-11-31-12-15(23-21(29)32-22(6,7)8)18(26)24-16(13(2)3)19(27)25-17(14(4)5)20(28)30-9/h10,13-17H,1,11-12H2,2-9H3,(H,23,29)(H,24,26)(H,25,27)/t15-,16-,17-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoate has a molecular weight of 457.57 g/mol, XLogP of 1.54, 12 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-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]butanoyl]amino]butanoate is sourced from PubChem (CID 86671348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).