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

C17H31NO6 — CID 53234672

IUPAC(3S,5R)-5-methyl-3-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]octanoic acid
SMILESCCC[C@@H](C)C[C@H](CNC(=O)O[C@H](C)OC(=O)C(C)C)CC(=O)O
InChIInChI=1S/C17H31NO6/c1-6-7-12(4)8-14(9-15(19)20)10-18-17(22)24-13(5)23-16(21)11(2)3/h11-14H,6-10H2,1-5H3,(H,18,22)(H,19,20)/t12-,13-,14+/m1/s1
InChIKeyPMPYFIDZEVZSHO-MCIONIFRSA-N
MW345.44 g/mol
LogP3.17
Rot. Bonds11

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

(3S,5R)-5-methyl-3-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]octanoic acid (PubChem CID 53234672) has the molecular formula C17H31NO6 and a molecular weight of 345.44 g/mol. Its IUPAC name is (3S,5R)-5-methyl-3-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]octanoic acid.

Molecular Properties

Compound Name(3S,5R)-5-methyl-3-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]octanoic acid
PubChem CID53234672
Molecular FormulaC17H31NO6
Molecular Weight345.44 g/mol
Exact Mass345.22
IUPAC Name(3S,5R)-5-methyl-3-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]octanoic acid
SMILESCCC[C@@H](C)C[C@H](CNC(=O)O[C@H](C)OC(=O)C(C)C)CC(=O)O
InChIInChI=1S/C17H31NO6/c1-6-7-12(4)8-14(9-15(19)20)10-18-17(22)24-13(5)23-16(21)11(2)3/h11-14H,6-10H2,1-5H3,(H,18,22)(H,19,20)/t12-,13-,14+/m1/s1
InChIKeyPMPYFIDZEVZSHO-MCIONIFRSA-N
XLogP3.17
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.17
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)-5-methyl-3-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]octanoic acid
CID 53234670
5-methyl-3-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]octanoic acid
CID 87295700
(3S)-3-(aminomethyl)-5-methylhexanoic acid;(3S)-5-methyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid
CID 160656686
3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methyloctanoic acid
CID 87609667
3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methyloctanoic acid
CID 87608644
(3S,5R)-5-methyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]octanoic acid
CID 87295577
3-[(1-acetyloxyethoxycarbonylamino)methyl]-5-methylhexanoic acid;3-[[1-(2,2-dimethylpropanoyloxy)butoxycarbonylamino]methyl]-5-methylhexanoic acid
CID 87704608
(3S,5S)-3-(aminomethyl)-5-methyloctanoic acid
CID 57024808
(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
3-[(propan-2-yloxycarbonylamino)methyl]pentanoic acid
CID 81066315
(3R)-3-(4-chlorophenyl)-4-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid
CID 66662602

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-methyl-3-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]octanoic acid?
The IUPAC name of (3S,5R)-5-methyl-3-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]octanoic acid (CID 53234672) is (3S,5R)-5-methyl-3-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]octanoic acid.
What is the SMILES notation for (3S,5R)-5-methyl-3-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]octanoic acid?
The canonical SMILES for (3S,5R)-5-methyl-3-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]octanoic acid is CCC[C@@H](C)C[C@H](CNC(=O)O[C@H](C)OC(=O)C(C)C)CC(=O)O.
What is the InChIKey of (3S,5R)-5-methyl-3-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]octanoic acid?
The InChIKey is PMPYFIDZEVZSHO-MCIONIFRSA-N. The full InChI is InChI=1S/C17H31NO6/c1-6-7-12(4)8-14(9-15(19)20)10-18-17(22)24-13(5)23-16(21)11(2)3/h11-14H,6-10H2,1-5H3,(H,18,22)(H,19,20)/t12-,13-,14+/m1/s1.
What are the key properties of (3S,5R)-5-methyl-3-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]octanoic acid?
(3S,5R)-5-methyl-3-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]octanoic acid has a molecular weight of 345.44 g/mol, XLogP of 3.17, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-methyl-3-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]octanoic acid is sourced from PubChem (CID 53234672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).