methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(3-methylbut-2-enoylamino)hexanoyl]amino]propanoate

C20H34N4O6 — CID 52943833

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(3-methylbut-2-enoylamino)hexanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C=C(C)C)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C20H34N4O6/c1-12(2)11-17(26)21-10-8-7-9-16(19(28)23-14(4)20(29)30-6)24-18(27)13(3)22-15(5)25/h11,13-14,16H,7-10H2,1-6H3,(H,21,26)(H,22,25)(H,23,28)(H,24,27)/t13-,14-,16-/m0/s1
InChIKeyWMJKVGOXCWQOSC-DZKIICNBSA-N
MW426.51 g/mol
LogP-0.07
Rot. Bonds12

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(3-methylbut-2-enoylamino)hexanoyl]amino]propanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(3-methylbut-2-enoylamino)hexanoyl]amino]propanoate (PubChem CID 52943833) has the molecular formula C20H34N4O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(3-methylbut-2-enoylamino)hexanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(3-methylbut-2-enoylamino)hexanoyl]amino]propanoate
PubChem CID52943833
Molecular FormulaC20H34N4O6
Molecular Weight426.51 g/mol
Exact Mass426.25
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(3-methylbut-2-enoylamino)hexanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C=C(C)C)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C20H34N4O6/c1-12(2)11-17(26)21-10-8-7-9-16(19(28)23-14(4)20(29)30-6)24-18(27)13(3)22-15(5)25/h11,13-14,16H,7-10H2,1-6H3,(H,21,26)(H,22,25)(H,23,28)(H,24,27)/t13-,14-,16-/m0/s1
InChIKeyWMJKVGOXCWQOSC-DZKIICNBSA-N
XLogP-0.07
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(S)-2-((S)-2-Acetamidopropanamido)-N-((S)-1-(methylamino)-1-oxopropan-2-yl)-6-(3-methylbut-2-enamido)hexanamide
CID 52947718
(S)-Methyl 2-((S)-2-((S)-2-acetamidopropanamido)-6-pivalamidohexanamido)propanoate
CID 46919223
(S)-2-((S)-2-((S)-2-Acetamidopropanamido)-6-(3-methylbut-2-enamido)hexanamido)propanoic acid
CID 52942684
(S)-Methyl 2-((S)-2-((S)-2-acetamidopropanamido)-6-(cyclohex-1-enecarboxamido)hexanamido)propanoate
CID 52942750
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(E)-2-methylbut-2-enoyl]amino]hexanoyl]amino]propanoate
CID 52943832
(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(Z)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]hexanoyl]amino]propanoic acid
CID 52943908
Ac-Ala-Lys(crotonyl)-Ala-OMe
CID 52949875
(2S)-2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate
CID 164671304
(2S)-2-[[2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate
CID 164671310
Tert-butyl 2-[2-[2-[2-[6-(prop-2-enoylamino)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]propanoate
CID 121481615
tert-butyl 2-[[(2S)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]propyl]amino]propanoate
CID 135263760
tert-butyl (2S)-2-[[(2S)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoate
CID 135272675

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(3-methylbut-2-enoylamino)hexanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(3-methylbut-2-enoylamino)hexanoyl]amino]propanoate (CID 52943833) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(3-methylbut-2-enoylamino)hexanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(3-methylbut-2-enoylamino)hexanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(3-methylbut-2-enoylamino)hexanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C=C(C)C)NC(=O)[C@H](C)NC(C)=O.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(3-methylbut-2-enoylamino)hexanoyl]amino]propanoate?
The InChIKey is WMJKVGOXCWQOSC-DZKIICNBSA-N. The full InChI is InChI=1S/C20H34N4O6/c1-12(2)11-17(26)21-10-8-7-9-16(19(28)23-14(4)20(29)30-6)24-18(27)13(3)22-15(5)25/h11,13-14,16H,7-10H2,1-6H3,(H,21,26)(H,22,25)(H,23,28)(H,24,27)/t13-,14-,16-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(3-methylbut-2-enoylamino)hexanoyl]amino]propanoate?
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(3-methylbut-2-enoylamino)hexanoyl]amino]propanoate has a molecular weight of 426.51 g/mol, XLogP of -0.07, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(3-methylbut-2-enoylamino)hexanoyl]amino]propanoate is sourced from PubChem (CID 52943833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).