(4R)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4-ethylheptanoic acid

C15H27NO6 — CID 87295357

IUPAC(4R)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4-ethylheptanoic acid
SMILESCCC[C@@H](CC)CC(CNC(=O)O[C@H](C)OC(C)=O)C(=O)O
InChIInChI=1S/C15H27NO6/c1-5-7-12(6-2)8-13(14(18)19)9-16-15(20)22-11(4)21-10(3)17/h11-13H,5-9H2,1-4H3,(H,16,20)(H,18,19)/t11-,12-,13?/m1/s1
InChIKeyRDEDINZGWIIGQV-ZNRZSNADSA-N
MW317.38 g/mol
LogP2.54
Rot. Bonds10

About (4R)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4-ethylheptanoic acid

(4R)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4-ethylheptanoic acid (PubChem CID 87295357) has the molecular formula C15H27NO6 and a molecular weight of 317.38 g/mol. Its IUPAC name is (4R)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4-ethylheptanoic acid.

Molecular Properties

Compound Name(4R)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4-ethylheptanoic acid
PubChem CID87295357
Molecular FormulaC15H27NO6
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC Name(4R)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4-ethylheptanoic acid
SMILESCCC[C@@H](CC)CC(CNC(=O)O[C@H](C)OC(C)=O)C(=O)O
InChIInChI=1S/C15H27NO6/c1-5-7-12(6-2)8-13(14(18)19)9-16-15(20)22-11(4)21-10(3)17/h11-13H,5-9H2,1-4H3,(H,16,20)(H,18,19)/t11-,12-,13?/m1/s1
InChIKeyRDEDINZGWIIGQV-ZNRZSNADSA-N
XLogP2.54
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.54
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 (4R)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4-ethylheptanoic 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

(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
(2S,4R)-4-ethyl-6-methyl-2-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]heptanoic acid
CID 87295450
(2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(2-ethylbutylsulfanyl)propanoic acid
CID 87296053
(2S)-2-[[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-5-ethylheptanoic acid
CID 87295318
(3R,4R,5R)-3-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid
CID 53234512
3-[(1-acetyloxyethoxycarbonylamino)methyl]-5-methylhexanoic acid;3-[[1-(2,2-dimethylpropanoyloxy)butoxycarbonylamino]methyl]-5-methylhexanoic acid
CID 87704608
(3S,5R)-5-methyl-3-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]octanoic acid
CID 53234670
(3S,5R)-5-methyl-3-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]octanoic acid
CID 53234672
2-[(2-methylpropoxycarbonylamino)methyl]butanoic acid
CID 65223783
(2S)-2-(2-ethylbutylsulfanyl)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid
CID 87296223
2-[(2-ethylhexylcarbamoylamino)methyl]-4-methylpentanoic acid
CID 107817347

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4-ethylheptanoic acid?
The IUPAC name of (4R)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4-ethylheptanoic acid (CID 87295357) is (4R)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4-ethylheptanoic acid.
What is the SMILES notation for (4R)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4-ethylheptanoic acid?
The canonical SMILES for (4R)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4-ethylheptanoic acid is CCC[C@@H](CC)CC(CNC(=O)O[C@H](C)OC(C)=O)C(=O)O.
What is the InChIKey of (4R)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4-ethylheptanoic acid?
The InChIKey is RDEDINZGWIIGQV-ZNRZSNADSA-N. The full InChI is InChI=1S/C15H27NO6/c1-5-7-12(6-2)8-13(14(18)19)9-16-15(20)22-11(4)21-10(3)17/h11-13H,5-9H2,1-4H3,(H,16,20)(H,18,19)/t11-,12-,13?/m1/s1.
What are the key properties of (4R)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4-ethylheptanoic acid?
(4R)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4-ethylheptanoic acid has a molecular weight of 317.38 g/mol, XLogP of 2.54, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4-ethylheptanoic acid is sourced from PubChem (CID 87295357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).