(3S,5R)-5-methyl-3-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]octanoic acid

C16H29NO6 — CID 53234670

IUPAC(3S,5R)-5-methyl-3-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]octanoic acid
SMILESCCC[C@@H](C)C[C@H](CNC(=O)O[C@H](C)OC(=O)CC)CC(=O)O
InChIInChI=1S/C16H29NO6/c1-5-7-11(3)8-13(9-14(18)19)10-17-16(21)23-12(4)22-15(20)6-2/h11-13H,5-10H2,1-4H3,(H,17,21)(H,18,19)/t11-,12-,13+/m1/s1
InChIKeyLPAQNCYKXNVXSN-UPJWGTAASA-N
MW331.41 g/mol
LogP2.93
Rot. Bonds11

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

(3S,5R)-5-methyl-3-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]octanoic acid (PubChem CID 53234670) has the molecular formula C16H29NO6 and a molecular weight of 331.41 g/mol. Its IUPAC name is (3S,5R)-5-methyl-3-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]octanoic acid.

Molecular Properties

Compound Name(3S,5R)-5-methyl-3-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]octanoic acid
PubChem CID53234670
Molecular FormulaC16H29NO6
Molecular Weight331.41 g/mol
Exact Mass331.20
IUPAC Name(3S,5R)-5-methyl-3-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]octanoic acid
SMILESCCC[C@@H](C)C[C@H](CNC(=O)O[C@H](C)OC(=O)CC)CC(=O)O
InChIInChI=1S/C16H29NO6/c1-5-7-11(3)8-13(9-14(18)19)10-17-16(21)23-12(4)22-15(20)6-2/h11-13H,5-10H2,1-4H3,(H,17,21)(H,18,19)/t11-,12-,13+/m1/s1
InChIKeyLPAQNCYKXNVXSN-UPJWGTAASA-N
XLogP2.93
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
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'}

Analyze (3S,5R)-5-methyl-3-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]octanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,5R)-5-methyl-3-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]octanoic acid
CID 53234672
(3S,5R)-5-methyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]octanoic acid
CID 87295577
3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methyloctanoic acid
CID 87609667
5-methyl-3-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]octanoic acid
CID 87295700
3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methyloctanoic acid
CID 87608644
3-[(1-acetyloxyethoxycarbonylamino)methyl]-5-methylhexanoic acid;3-[[1-(2,2-dimethylpropanoyloxy)butoxycarbonylamino]methyl]-5-methylhexanoic acid
CID 87704608
(2S,4R)-4-ethyl-6-methyl-2-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]heptanoic acid
CID 87295450
(3S)-3-(aminomethyl)-5-methylhexanoic acid;(3S)-5-methyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid
CID 160656686
(3S)-5-methyl-3-[[1-(4-nitrooxybutanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid
CID 87367836
(2S)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid
CID 87295419
3-[2-(1-propanoyloxybutoxycarbonylamino)ethyl]hexanoic acid
CID 143018575
3-[(propan-2-yloxycarbonylamino)methyl]pentanoic acid
CID 81066315

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-methyl-3-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]octanoic acid?
The IUPAC name of (3S,5R)-5-methyl-3-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]octanoic acid (CID 53234670) is (3S,5R)-5-methyl-3-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]octanoic acid.
What is the SMILES notation for (3S,5R)-5-methyl-3-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]octanoic acid?
The canonical SMILES for (3S,5R)-5-methyl-3-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]octanoic acid is CCC[C@@H](C)C[C@H](CNC(=O)O[C@H](C)OC(=O)CC)CC(=O)O.
What is the InChIKey of (3S,5R)-5-methyl-3-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]octanoic acid?
The InChIKey is LPAQNCYKXNVXSN-UPJWGTAASA-N. The full InChI is InChI=1S/C16H29NO6/c1-5-7-11(3)8-13(9-14(18)19)10-17-16(21)23-12(4)22-15(20)6-2/h11-13H,5-10H2,1-4H3,(H,17,21)(H,18,19)/t11-,12-,13+/m1/s1.
What are the key properties of (3S,5R)-5-methyl-3-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]octanoic acid?
(3S,5R)-5-methyl-3-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]octanoic acid has a molecular weight of 331.41 g/mol, XLogP of 2.93, 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-propanoyloxyethoxy]carbonylamino]methyl]octanoic acid is sourced from PubChem (CID 53234670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).