(2S,4S)-4-ethyl-6-methyl-2-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]heptanoic acid

C18H33NO6 — CID 87294935

IUPAC(2S,4S)-4-ethyl-6-methyl-2-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]heptanoic acid
SMILESCC[C@@H](CC(C)C)C[C@@H](CNC(=O)O[C@@H](C)OC(=O)C(C)C)C(=O)O
InChIInChI=1S/C18H33NO6/c1-7-14(8-11(2)3)9-15(16(20)21)10-19-18(23)25-13(6)24-17(22)12(4)5/h11-15H,7-10H2,1-6H3,(H,19,23)(H,20,21)/t13-,14-,15-/m0/s1
InChIKeyBPYQKTOFBFYNLD-KKUMJFAQSA-N
MW359.46 g/mol
LogP3.42
Rot. Bonds11

About (2S,4S)-4-ethyl-6-methyl-2-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]heptanoic acid

(2S,4S)-4-ethyl-6-methyl-2-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]heptanoic acid (PubChem CID 87294935) has the molecular formula C18H33NO6 and a molecular weight of 359.46 g/mol. Its IUPAC name is (2S,4S)-4-ethyl-6-methyl-2-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]heptanoic acid.

Molecular Properties

Compound Name(2S,4S)-4-ethyl-6-methyl-2-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]heptanoic acid
PubChem CID87294935
Molecular FormulaC18H33NO6
Molecular Weight359.46 g/mol
Exact Mass359.23
IUPAC Name(2S,4S)-4-ethyl-6-methyl-2-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]heptanoic acid
SMILESCC[C@@H](CC(C)C)C[C@@H](CNC(=O)O[C@@H](C)OC(=O)C(C)C)C(=O)O
InChIInChI=1S/C18H33NO6/c1-7-14(8-11(2)3)9-15(16(20)21)10-19-18(23)25-13(6)24-17(22)12(4)5/h11-15H,7-10H2,1-6H3,(H,19,23)(H,20,21)/t13-,14-,15-/m0/s1
InChIKeyBPYQKTOFBFYNLD-KKUMJFAQSA-N
XLogP3.42
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 53.42
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

(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
(4R)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4-ethylheptanoic acid
CID 87295357
(3S)-3-(aminomethyl)-5-methylhexanoic acid;(3S)-5-methyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid
CID 160656686
(2S)-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid
CID 87295388
(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)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(2-ethylbutylsulfanyl)propanoic acid
CID 87296053
(2S)-2-(2-ethylbutylsulfanyl)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid
CID 87296223
(2S)-2-[[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-5-ethylheptanoic acid
CID 87295318
2-[(2-ethylhexylcarbamoylamino)methyl]-4-methylpentanoic acid
CID 107817347
(2R)-2-[[[(1R)-1-(9H-fluoren-9-yl)ethoxy]carbonylamino]methyl]-4-methylpentanoic acid
CID 71654615

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-ethyl-6-methyl-2-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]heptanoic acid?
The IUPAC name of (2S,4S)-4-ethyl-6-methyl-2-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]heptanoic acid (CID 87294935) is (2S,4S)-4-ethyl-6-methyl-2-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]heptanoic acid.
What is the SMILES notation for (2S,4S)-4-ethyl-6-methyl-2-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]heptanoic acid?
The canonical SMILES for (2S,4S)-4-ethyl-6-methyl-2-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]heptanoic acid is CC[C@@H](CC(C)C)C[C@@H](CNC(=O)O[C@@H](C)OC(=O)C(C)C)C(=O)O.
What is the InChIKey of (2S,4S)-4-ethyl-6-methyl-2-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]heptanoic acid?
The InChIKey is BPYQKTOFBFYNLD-KKUMJFAQSA-N. The full InChI is InChI=1S/C18H33NO6/c1-7-14(8-11(2)3)9-15(16(20)21)10-19-18(23)25-13(6)24-17(22)12(4)5/h11-15H,7-10H2,1-6H3,(H,19,23)(H,20,21)/t13-,14-,15-/m0/s1.
What are the key properties of (2S,4S)-4-ethyl-6-methyl-2-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]heptanoic acid?
(2S,4S)-4-ethyl-6-methyl-2-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]heptanoic acid has a molecular weight of 359.46 g/mol, XLogP of 3.42, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-ethyl-6-methyl-2-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]heptanoic acid is sourced from PubChem (CID 87294935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).