(3S,5R)-3,5-dimethyl-3-[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]heptanoic acid

C17H31NO6 — CID 53233390

IUPAC(3S,5R)-3,5-dimethyl-3-[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]heptanoic acid
SMILESCCC(=O)O[C@H](OC(=O)N[C@](C)(CC(=O)O)C[C@H](C)CC)C(C)C
InChIInChI=1S/C17H31NO6/c1-7-12(5)9-17(6,10-13(19)20)18-16(22)24-15(11(3)4)23-14(21)8-2/h11-12,15H,7-10H2,1-6H3,(H,18,22)(H,19,20)/t12-,15-,17+/m1/s1
InChIKeyDIONVABECARNLW-VMGRFDJRSA-N
MW345.44 g/mol
LogP3.32
Rot. Bonds10

About (3S,5R)-3,5-dimethyl-3-[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]heptanoic acid

(3S,5R)-3,5-dimethyl-3-[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]heptanoic acid (PubChem CID 53233390) has the molecular formula C17H31NO6 and a molecular weight of 345.44 g/mol. Its IUPAC name is (3S,5R)-3,5-dimethyl-3-[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]heptanoic acid.

Molecular Properties

Compound Name(3S,5R)-3,5-dimethyl-3-[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]heptanoic acid
PubChem CID53233390
Molecular FormulaC17H31NO6
Molecular Weight345.44 g/mol
Exact Mass345.22
IUPAC Name(3S,5R)-3,5-dimethyl-3-[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]heptanoic acid
SMILESCCC(=O)O[C@H](OC(=O)N[C@](C)(CC(=O)O)C[C@H](C)CC)C(C)C
InChIInChI=1S/C17H31NO6/c1-7-12(5)9-17(6,10-13(19)20)18-16(22)24-15(11(3)4)23-14(21)8-2/h11-12,15H,7-10H2,1-6H3,(H,18,22)(H,19,20)/t12-,15-,17+/m1/s1
InChIKeyDIONVABECARNLW-VMGRFDJRSA-N
XLogP3.32
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5-dimethyl-3-[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]heptanoic acid?
The IUPAC name of (3S,5R)-3,5-dimethyl-3-[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]heptanoic acid (CID 53233390) is (3S,5R)-3,5-dimethyl-3-[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]heptanoic acid.
What is the SMILES notation for (3S,5R)-3,5-dimethyl-3-[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]heptanoic acid?
The canonical SMILES for (3S,5R)-3,5-dimethyl-3-[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]heptanoic acid is CCC(=O)O[C@H](OC(=O)N[C@](C)(CC(=O)O)C[C@H](C)CC)C(C)C.
What is the InChIKey of (3S,5R)-3,5-dimethyl-3-[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]heptanoic acid?
The InChIKey is DIONVABECARNLW-VMGRFDJRSA-N. The full InChI is InChI=1S/C17H31NO6/c1-7-12(5)9-17(6,10-13(19)20)18-16(22)24-15(11(3)4)23-14(21)8-2/h11-12,15H,7-10H2,1-6H3,(H,18,22)(H,19,20)/t12-,15-,17+/m1/s1.
What are the key properties of (3S,5R)-3,5-dimethyl-3-[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]heptanoic acid?
(3S,5R)-3,5-dimethyl-3-[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]heptanoic acid has a molecular weight of 345.44 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,5-dimethyl-3-[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]heptanoic acid is sourced from PubChem (CID 53233390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).