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

C16H29NO6 — CID 87295073

IUPAC(3S,5R)-3,5-dimethyl-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]heptanoic acid
SMILESCC[C@@H](C)C[C@@](C)(CC(=O)O)NC(=O)O[C@H](C)OC(=O)C(C)C
InChIInChI=1S/C16H29NO6/c1-7-11(4)8-16(6,9-13(18)19)17-15(21)23-12(5)22-14(20)10(2)3/h10-12H,7-9H2,1-6H3,(H,17,21)(H,18,19)/t11-,12-,16+/m1/s1
InChIKeyAIRIEGKZHDAEKE-HSMVNMDESA-N
MW331.41 g/mol
LogP2.93
Rot. Bonds9

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

(3S,5R)-3,5-dimethyl-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]heptanoic acid (PubChem CID 87295073) has the molecular formula C16H29NO6 and a molecular weight of 331.41 g/mol. Its IUPAC name is (3S,5R)-3,5-dimethyl-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]heptanoic acid.

Molecular Properties

Compound Name(3S,5R)-3,5-dimethyl-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]heptanoic acid
PubChem CID87295073
Molecular FormulaC16H29NO6
Molecular Weight331.41 g/mol
Exact Mass331.20
IUPAC Name(3S,5R)-3,5-dimethyl-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]heptanoic acid
SMILESCC[C@@H](C)C[C@@](C)(CC(=O)O)NC(=O)O[C@H](C)OC(=O)C(C)C
InChIInChI=1S/C16H29NO6/c1-7-11(4)8-16(6,9-13(18)19)17-15(21)23-12(5)22-14(20)10(2)3/h10-12H,7-9H2,1-6H3,(H,17,21)(H,18,19)/t11-,12-,16+/m1/s1
InChIKeyAIRIEGKZHDAEKE-HSMVNMDESA-N
XLogP2.93
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.93
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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Related Compounds

(3S,5R)-3,5-dimethyl-3-[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]heptanoic acid
CID 53233390
5-methyl-3-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]octanoic acid
CID 87295700
(3S)-3,5-dimethyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 54094941
3-methyl-3-(2-methylbutanoylamino)pentanoic acid
CID 84589310
(3S,5R)-5-methyl-3-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]octanoic acid
CID 53234672
1-(2-methylpropanoyloxy)ethyl 2-ethylhexanoate
CID 171426062
1-[[2-hydroxy-4-[3-[3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate
CID 75586354
methane;1-propanoyloxyethyl 2-methylpropanoate
CID 161244899
(3S)-3-(aminomethyl)-5-methylhexanoic acid;(3S)-5-methyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid
CID 160656686
(2S,4S)-4-ethyl-6-methyl-2-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]heptanoic acid
CID 87294935
(2R,4R)-4-ethyl-6-methyl-2-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]heptanoic acid
CID 87295838
ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate
CID 88862901

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5-dimethyl-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]heptanoic acid?
The IUPAC name of (3S,5R)-3,5-dimethyl-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]heptanoic acid (CID 87295073) is (3S,5R)-3,5-dimethyl-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]heptanoic acid.
What is the SMILES notation for (3S,5R)-3,5-dimethyl-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]heptanoic acid?
The canonical SMILES for (3S,5R)-3,5-dimethyl-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]heptanoic acid is CC[C@@H](C)C[C@@](C)(CC(=O)O)NC(=O)O[C@H](C)OC(=O)C(C)C.
What is the InChIKey of (3S,5R)-3,5-dimethyl-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]heptanoic acid?
The InChIKey is AIRIEGKZHDAEKE-HSMVNMDESA-N. The full InChI is InChI=1S/C16H29NO6/c1-7-11(4)8-16(6,9-13(18)19)17-15(21)23-12(5)22-14(20)10(2)3/h10-12H,7-9H2,1-6H3,(H,17,21)(H,18,19)/t11-,12-,16+/m1/s1.
What are the key properties of (3S,5R)-3,5-dimethyl-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]heptanoic acid?
(3S,5R)-3,5-dimethyl-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]heptanoic acid has a molecular weight of 331.41 g/mol, XLogP of 2.93, 9 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)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]heptanoic acid is sourced from PubChem (CID 87295073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).