(2S)-2-[[3-[3-(2,2-dimethylpropoxy)-3-methylbutoxy]-3-methylbutanoyl]amino]propanoic acid

C18H35NO5 — CID 142467889

IUPAC(2S)-2-[[3-[3-(2,2-dimethylpropoxy)-3-methylbutoxy]-3-methylbutanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)CC(C)(C)OCCC(C)(C)OCC(C)(C)C)C(=O)O
InChIInChI=1S/C18H35NO5/c1-13(15(21)22)19-14(20)11-18(7,8)23-10-9-17(5,6)24-12-16(2,3)4/h13H,9-12H2,1-8H3,(H,19,20)(H,21,22)/t13-/m0/s1
InChIKeyQBEILPRFMZHKLH-ZDUSSCGKSA-N
MW345.48 g/mol
LogP2.99
Rot. Bonds10

About (2S)-2-[[3-[3-(2,2-dimethylpropoxy)-3-methylbutoxy]-3-methylbutanoyl]amino]propanoic acid

(2S)-2-[[3-[3-(2,2-dimethylpropoxy)-3-methylbutoxy]-3-methylbutanoyl]amino]propanoic acid (PubChem CID 142467889) has the molecular formula C18H35NO5 and a molecular weight of 345.48 g/mol. Its IUPAC name is (2S)-2-[[3-[3-(2,2-dimethylpropoxy)-3-methylbutoxy]-3-methylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[3-(2,2-dimethylpropoxy)-3-methylbutoxy]-3-methylbutanoyl]amino]propanoic acid
PubChem CID142467889
Molecular FormulaC18H35NO5
Molecular Weight345.48 g/mol
Exact Mass345.25
IUPAC Name(2S)-2-[[3-[3-(2,2-dimethylpropoxy)-3-methylbutoxy]-3-methylbutanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)CC(C)(C)OCCC(C)(C)OCC(C)(C)C)C(=O)O
InChIInChI=1S/C18H35NO5/c1-13(15(21)22)19-14(20)11-18(7,8)23-10-9-17(5,6)24-12-16(2,3)4/h13H,9-12H2,1-8H3,(H,19,20)(H,21,22)/t13-/m0/s1
InChIKeyQBEILPRFMZHKLH-ZDUSSCGKSA-N
XLogP2.99
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[3-[3-(2,2-dimethylpropoxy)-3-methylbutoxy]-3-methylbutanoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[3-(2-hydroxyethoxy)-3-methylbutoxy]-3-methylbutanoic acid
CID 166655528
2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic acid
CID 119225652
2-[[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butanoyl]amino]-5-oxohexanoic acid
CID 167219858
2-(methylamino)-5-[2-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentanoic acid
CID 176958655
3-[2-[[3-(aminomethoxy)-3-methylbutanoyl]amino]propoxy]-3-methylbutanoic acid
CID 146665807
2,5-dimethyl-5-[3-methyl-3-(2-oxopropoxy)butoxy]hexan-3-one
CID 170001080
(2S,3S)-2-(3,3-dimethylbutanoylamino)-3-methylpentanoic acid
CID 30077393
(2R)-2-[(6-amino-4,4-dimethylhexanoyl)amino]propanoic acid
CID 65291208
5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-(2-methylpropanoylamino)-5-oxopentanoic acid
CID 155574337
3-methyl-N-(3-methylbutyl)-3-[3-methyl-3-(methylamino)butoxy]butanamide
CID 134502890
(2S)-2-(3-oxobutanoylamino)propanoic acid
CID 40571624
(2S)-2-(3-hydroxypropanoylamino)propanoic acid
CID 126726083

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[3-(2,2-dimethylpropoxy)-3-methylbutoxy]-3-methylbutanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[3-[3-(2,2-dimethylpropoxy)-3-methylbutoxy]-3-methylbutanoyl]amino]propanoic acid (CID 142467889) is (2S)-2-[[3-[3-(2,2-dimethylpropoxy)-3-methylbutoxy]-3-methylbutanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[3-[3-(2,2-dimethylpropoxy)-3-methylbutoxy]-3-methylbutanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[3-[3-(2,2-dimethylpropoxy)-3-methylbutoxy]-3-methylbutanoyl]amino]propanoic acid is C[C@H](NC(=O)CC(C)(C)OCCC(C)(C)OCC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[3-[3-(2,2-dimethylpropoxy)-3-methylbutoxy]-3-methylbutanoyl]amino]propanoic acid?
The InChIKey is QBEILPRFMZHKLH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H35NO5/c1-13(15(21)22)19-14(20)11-18(7,8)23-10-9-17(5,6)24-12-16(2,3)4/h13H,9-12H2,1-8H3,(H,19,20)(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-2-[[3-[3-(2,2-dimethylpropoxy)-3-methylbutoxy]-3-methylbutanoyl]amino]propanoic acid?
(2S)-2-[[3-[3-(2,2-dimethylpropoxy)-3-methylbutoxy]-3-methylbutanoyl]amino]propanoic acid has a molecular weight of 345.48 g/mol, XLogP of 2.99, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[3-(2,2-dimethylpropoxy)-3-methylbutoxy]-3-methylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 142467889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).