methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-3-methylbutanoate

C20H36N4O6 — CID 100928747

IUPACmethyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)CN1CCN(CC(=O)N[C@H](C(=O)OC)C(C)C)CC1)C(C)C
InChIInChI=1S/C20H36N4O6/c1-13(2)17(19(27)29-5)21-15(25)11-23-7-9-24(10-8-23)12-16(26)22-18(14(3)4)20(28)30-6/h13-14,17-18H,7-12H2,1-6H3,(H,21,25)(H,22,26)/t17-,18-/m0/s1
InChIKeyCQWMXFSQHKQRLG-ROUUACIJSA-N
MW428.53 g/mol
LogP-0.77
Rot. Bonds10

About methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-3-methylbutanoate

methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-3-methylbutanoate (PubChem CID 100928747) has the molecular formula C20H36N4O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-3-methylbutanoate
PubChem CID100928747
Molecular FormulaC20H36N4O6
Molecular Weight428.53 g/mol
Exact Mass428.26
IUPAC Namemethyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)CN1CCN(CC(=O)N[C@H](C(=O)OC)C(C)C)CC1)C(C)C
InChIInChI=1S/C20H36N4O6/c1-13(2)17(19(27)29-5)21-15(25)11-23-7-9-24(10-8-23)12-16(26)22-18(14(3)4)20(28)30-6/h13-14,17-18H,7-12H2,1-6H3,(H,21,25)(H,22,26)/t17-,18-/m0/s1
InChIKeyCQWMXFSQHKQRLG-ROUUACIJSA-N
XLogP-0.77
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

Ac-Ala-Val-Ome
CID 166176924
methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoate
CID 127044382
L-Alanine, N-(N-acetyl-L-valyl)-methyl ester
CID 143301
Methyl 3-methyl-2-(2'-oxo-3'-isopropyl-1'-piperazinyl)butanoate
CID 131920
N-acetyl-l-valyl-l-valine methyl ester
CID 11029177
Ala-Val-Ome
CID 14462153
l-Valyl-l-valine anhydride
CID 53752865
(2S,2'S)-dimethyl 2,2'-((piperazine-1,4-dicarbonyl)bis(azanediyl))bis(4-methylpentanoate)
CID 7643290
tert-butyl (2R)-3-methyl-2-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]butanoate
CID 121565513
Methyl (2S)-2-({[4-({[(1S)-1-(methoxycarbonyl)-2-methylpropyl]amino}carbonyl)piperazino]carbonyl}amino)-3-methylbutanoate
CID 137838359
pivaloyl-Abu(F)-Val-Ala-OMe
CID 153390770
Methyl 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 334519

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-3-methylbutanoate (CID 100928747) is methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)CN1CCN(CC(=O)N[C@H](C(=O)OC)C(C)C)CC1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-3-methylbutanoate?
The InChIKey is CQWMXFSQHKQRLG-ROUUACIJSA-N. The full InChI is InChI=1S/C20H36N4O6/c1-13(2)17(19(27)29-5)21-15(25)11-23-7-9-24(10-8-23)12-16(26)22-18(14(3)4)20(28)30-6/h13-14,17-18H,7-12H2,1-6H3,(H,21,25)(H,22,26)/t17-,18-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-3-methylbutanoate has a molecular weight of 428.53 g/mol, XLogP of -0.77, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 100928747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).