(2S)-2,5,5-trimethyl-2-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]hexanoic acid

C18H33NO6 — CID 87295524

IUPAC(2S)-2,5,5-trimethyl-2-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]hexanoic acid
SMILESCC(C)C(=O)O[C@H](OC(=O)N[C@@](C)(CCC(C)(C)C)C(=O)O)C(C)C
InChIInChI=1S/C18H33NO6/c1-11(2)13(20)24-14(12(3)4)25-16(23)19-18(8,15(21)22)10-9-17(5,6)7/h11-12,14H,9-10H2,1-8H3,(H,19,23)(H,21,22)/t14-,18+/m1/s1
InChIKeyUHYNFDXOOLCICV-KDOFPFPSSA-N
MW359.46 g/mol
LogP3.56
Rot. Bonds8

About (2S)-2,5,5-trimethyl-2-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]hexanoic acid

(2S)-2,5,5-trimethyl-2-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]hexanoic acid (PubChem CID 87295524) has the molecular formula C18H33NO6 and a molecular weight of 359.46 g/mol. Its IUPAC name is (2S)-2,5,5-trimethyl-2-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2,5,5-trimethyl-2-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]hexanoic acid
PubChem CID87295524
Molecular FormulaC18H33NO6
Molecular Weight359.46 g/mol
Exact Mass359.23
IUPAC Name(2S)-2,5,5-trimethyl-2-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]hexanoic acid
SMILESCC(C)C(=O)O[C@H](OC(=O)N[C@@](C)(CCC(C)(C)C)C(=O)O)C(C)C
InChIInChI=1S/C18H33NO6/c1-11(2)13(20)24-14(12(3)4)25-16(23)19-18(8,15(21)22)10-9-17(5,6)7/h11-12,14H,9-10H2,1-8H3,(H,19,23)(H,21,22)/t14-,18+/m1/s1
InChIKeyUHYNFDXOOLCICV-KDOFPFPSSA-N
XLogP3.56
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-2,5,5-trimethyl-2-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]hexanoic acid with MolForge

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Related Compounds

[(1S)-2-methyl-1-(propylcarbamoyloxy)propyl] 2-methylpropanoate
CID 173052886
2,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 59028266
methyl-[3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-oxopropyl]phosphinic acid
CID 87306600
[(2R)-2-fluoro-3-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propyl]phosphonous acid
CID 91366533
2-(methoxycarbonylamino)-2-methylbutanoic acid
CID 79792133
5-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10752948
(3R)-3-[4-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]phenyl]butanoic acid
CID 66662832
(2S)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-pentylsulfanylpropanoic acid
CID 87295688
(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 39870673
(2R)-4-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 87361724
2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-methylpentanoic acid
CID 61160084
2-(2,3-dimethylpentanoylamino)-2-methylpentanoic acid
CID 120517032

Frequently Asked Questions

What is the IUPAC name of (2S)-2,5,5-trimethyl-2-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]hexanoic acid?
The IUPAC name of (2S)-2,5,5-trimethyl-2-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]hexanoic acid (CID 87295524) is (2S)-2,5,5-trimethyl-2-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]hexanoic acid.
What is the SMILES notation for (2S)-2,5,5-trimethyl-2-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]hexanoic acid?
The canonical SMILES for (2S)-2,5,5-trimethyl-2-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]hexanoic acid is CC(C)C(=O)O[C@H](OC(=O)N[C@@](C)(CCC(C)(C)C)C(=O)O)C(C)C.
What is the InChIKey of (2S)-2,5,5-trimethyl-2-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]hexanoic acid?
The InChIKey is UHYNFDXOOLCICV-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H33NO6/c1-11(2)13(20)24-14(12(3)4)25-16(23)19-18(8,15(21)22)10-9-17(5,6)7/h11-12,14H,9-10H2,1-8H3,(H,19,23)(H,21,22)/t14-,18+/m1/s1.
What are the key properties of (2S)-2,5,5-trimethyl-2-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]hexanoic acid?
(2S)-2,5,5-trimethyl-2-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]hexanoic acid has a molecular weight of 359.46 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,5,5-trimethyl-2-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]hexanoic acid is sourced from PubChem (CID 87295524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).