2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid

C15H27NO6 — CID 85313440

IUPAC2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid
SMILESCC(C)CC(C(=O)OC(C)C(=O)O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO6/c1-9(2)8-11(13(19)21-10(3)12(17)18)16(7)14(20)22-15(4,5)6/h9-11H,8H2,1-7H3,(H,17,18)
InChIKeyHHYZGBLKORQQOK-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.28
Rot. Bonds6

About 2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid

2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid (PubChem CID 85313440) has the molecular formula C15H27NO6 and a molecular weight of 317.38 g/mol. Its IUPAC name is 2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid.

Molecular Properties

Compound Name2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid
PubChem CID85313440
Molecular FormulaC15H27NO6
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC Name2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid
SMILESCC(C)CC(C(=O)OC(C)C(=O)O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO6/c1-9(2)8-11(13(19)21-10(3)12(17)18)16(7)14(20)22-15(4,5)6/h9-11H,8H2,1-7H3,(H,17,18)
InChIKeyHHYZGBLKORQQOK-UHFFFAOYSA-N
XLogP2.28
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid with MolForge

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Related Compounds

tert-butyl N-(1-hydroxy-5-methyl-2-oxohexan-3-yl)-N-methylcarbamate
CID 23567010
tert-butyl N-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamate
CID 141416319
(2R)-2-[4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]amino]pentanoyl]oxypropanoic acid
CID 145192083
3-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 167720958
(2S,4S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
CID 10467743
(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2R)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 134521941
[(2R)-1-butoxy-1-oxopropan-2-yl] (2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoate
CID 170287476
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid
CID 22879372
tert-butyl N-methyl-N-[(2S)-pentan-2-yl]carbamate
CID 141142694
4-hydroxy-2-methyl-2-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid
CID 175481483
[(2S)-1-[[(2R)-1-[(2S)-1-butoxy-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methylphenyl)-1-oxopropan-2-yl] (2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoyl]amino]pentanoate
CID 170287487
(2R)-4-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 124709937

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid?
The IUPAC name of 2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid (CID 85313440) is 2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid.
What is the SMILES notation for 2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid?
The canonical SMILES for 2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid is CC(C)CC(C(=O)OC(C)C(=O)O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid?
The InChIKey is HHYZGBLKORQQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO6/c1-9(2)8-11(13(19)21-10(3)12(17)18)16(7)14(20)22-15(4,5)6/h9-11H,8H2,1-7H3,(H,17,18).
What are the key properties of 2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid?
2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid has a molecular weight of 317.38 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid is sourced from PubChem (CID 85313440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).