3-methyl-2-[[(2S)-3-methyl-2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]butanoyl]amino]butanoic acid

C20H36N2O6 — CID 142118833

IUPAC3-methyl-2-[[(2S)-3-methyl-2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]butanoyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)[C@@H](NC(=O)CCCCC(=O)OC(C)(C)C)C(C)C)C(=O)O
InChIInChI=1S/C20H36N2O6/c1-12(2)16(18(25)22-17(13(3)4)19(26)27)21-14(23)10-8-9-11-15(24)28-20(5,6)7/h12-13,16-17H,8-11H2,1-7H3,(H,21,23)(H,22,25)(H,26,27)/t16-,17?/m0/s1
InChIKeyZWNWFWQETUSKQY-BHWOMJMDSA-N
MW400.52 g/mol
LogP2.25
Rot. Bonds11

About 3-methyl-2-[[(2S)-3-methyl-2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]butanoyl]amino]butanoic acid

3-methyl-2-[[(2S)-3-methyl-2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]butanoyl]amino]butanoic acid (PubChem CID 142118833) has the molecular formula C20H36N2O6 and a molecular weight of 400.52 g/mol. Its IUPAC name is 3-methyl-2-[[(2S)-3-methyl-2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]butanoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(2S)-3-methyl-2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]butanoyl]amino]butanoic acid
PubChem CID142118833
Molecular FormulaC20H36N2O6
Molecular Weight400.52 g/mol
Exact Mass400.26
IUPAC Name3-methyl-2-[[(2S)-3-methyl-2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]butanoyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)[C@@H](NC(=O)CCCCC(=O)OC(C)(C)C)C(C)C)C(=O)O
InChIInChI=1S/C20H36N2O6/c1-12(2)16(18(25)22-17(13(3)4)19(26)27)21-14(23)10-8-9-11-15(24)28-20(5,6)7/h12-13,16-17H,8-11H2,1-7H3,(H,21,23)(H,22,25)(H,26,27)/t16-,17?/m0/s1
InChIKeyZWNWFWQETUSKQY-BHWOMJMDSA-N
XLogP2.25
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-2-[[8-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 100915022
2-[[2-[[12-[[1-[(1-carboxy-2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-12-oxododecanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 10371775
(2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 175962941
(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoic acid;[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]azanide
CID 131714867
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]butanoic acid
CID 15408434
(2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
CID 15000922
(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 10686752
methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanoyl]amino]butanoate
CID 132540772
3-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446127
(2R)-3-methyl-2-(nonanoylamino)butanoic acid
CID 79010632
(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
CID 171117118
2-(6-aminohexanoylamino)-3-methylbutanoic acid
CID 61157155

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(2S)-3-methyl-2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]butanoyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[(2S)-3-methyl-2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]butanoyl]amino]butanoic acid (CID 142118833) is 3-methyl-2-[[(2S)-3-methyl-2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]butanoyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[(2S)-3-methyl-2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]butanoyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[(2S)-3-methyl-2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]butanoyl]amino]butanoic acid is CC(C)C(NC(=O)[C@@H](NC(=O)CCCCC(=O)OC(C)(C)C)C(C)C)C(=O)O.
What is the InChIKey of 3-methyl-2-[[(2S)-3-methyl-2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]butanoyl]amino]butanoic acid?
The InChIKey is ZWNWFWQETUSKQY-BHWOMJMDSA-N. The full InChI is InChI=1S/C20H36N2O6/c1-12(2)16(18(25)22-17(13(3)4)19(26)27)21-14(23)10-8-9-11-15(24)28-20(5,6)7/h12-13,16-17H,8-11H2,1-7H3,(H,21,23)(H,22,25)(H,26,27)/t16-,17?/m0/s1.
What are the key properties of 3-methyl-2-[[(2S)-3-methyl-2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]butanoyl]amino]butanoic acid?
3-methyl-2-[[(2S)-3-methyl-2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]butanoyl]amino]butanoic acid has a molecular weight of 400.52 g/mol, XLogP of 2.25, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(2S)-3-methyl-2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]butanoyl]amino]butanoic acid is sourced from PubChem (CID 142118833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).