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

C17H31NO6 — CID 87295450

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

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

(2S,4R)-4-ethyl-6-methyl-2-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]heptanoic acid (PubChem CID 87295450) has the molecular formula C17H31NO6 and a molecular weight of 345.44 g/mol. Its IUPAC name is (2S,4R)-4-ethyl-6-methyl-2-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]heptanoic acid.

Molecular Properties

Compound Name(2S,4R)-4-ethyl-6-methyl-2-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]heptanoic acid
PubChem CID87295450
Molecular FormulaC17H31NO6
Molecular Weight345.44 g/mol
Exact Mass345.22
IUPAC Name(2S,4R)-4-ethyl-6-methyl-2-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]heptanoic acid
SMILESCCC(=O)O[C@@H](C)OC(=O)NC[C@H](C[C@H](CC)CC(C)C)C(=O)O
InChIInChI=1S/C17H31NO6/c1-6-13(8-11(3)4)9-14(16(20)21)10-18-17(22)24-12(5)23-15(19)7-2/h11-14H,6-10H2,1-5H3,(H,18,22)(H,20,21)/t12-,13-,14+/m1/s1
InChIKeyUMDHZIFBRPWXIM-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

(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
(4R)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4-ethylheptanoic acid
CID 87295357
(2S)-2-(2-ethylbutylsulfanyl)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid
CID 87296223
(2S)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid
CID 87295419
(4S)-6-methyl-4-[3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propyl]heptanoic acid
CID 87295275
(2S)-2-tert-butylsulfanyl-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid
CID 87295207
(3S,5R)-5-methyl-3-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]octanoic acid
CID 53234670
(2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(2-ethylbutylsulfanyl)propanoic acid
CID 87296053
(2S)-2-(3-chlorophenyl)sulfanyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propanoic acid
CID 67172611
(4S)-8-methyl-4-[3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propyl]nonanoic acid
CID 87295026
2-[(2-methylpropoxycarbonylamino)methyl]butanoic acid
CID 65223783

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-ethyl-6-methyl-2-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]heptanoic acid?
The IUPAC name of (2S,4R)-4-ethyl-6-methyl-2-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]heptanoic acid (CID 87295450) is (2S,4R)-4-ethyl-6-methyl-2-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]heptanoic acid.
What is the SMILES notation for (2S,4R)-4-ethyl-6-methyl-2-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]heptanoic acid?
The canonical SMILES for (2S,4R)-4-ethyl-6-methyl-2-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]heptanoic acid is CCC(=O)O[C@@H](C)OC(=O)NC[C@H](C[C@H](CC)CC(C)C)C(=O)O.
What is the InChIKey of (2S,4R)-4-ethyl-6-methyl-2-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]heptanoic acid?
The InChIKey is UMDHZIFBRPWXIM-MCIONIFRSA-N. The full InChI is InChI=1S/C17H31NO6/c1-6-13(8-11(3)4)9-14(16(20)21)10-18-17(22)24-12(5)23-15(19)7-2/h11-14H,6-10H2,1-5H3,(H,18,22)(H,20,21)/t12-,13-,14+/m1/s1.
What are the key properties of (2S,4R)-4-ethyl-6-methyl-2-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]heptanoic acid?
(2S,4R)-4-ethyl-6-methyl-2-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]heptanoic 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 (2S,4R)-4-ethyl-6-methyl-2-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]heptanoic acid is sourced from PubChem (CID 87295450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).