ethyl (2S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate

C16H29NO3 — CID 142760008

IUPACethyl (2S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C16H29NO3/c1-6-20-16(19)12(5)17-15(18)14-9-11(4)7-8-13(14)10(2)3/h10-14H,6-9H2,1-5H3,(H,17,18)/t11-,12+,13+,14-/m1/s1
InChIKeyKLOKSRAWLQVZFV-ZOBORPQBSA-N
MW283.41 g/mol
LogP2.76
Rot. Bonds5

About ethyl (2S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate

ethyl (2S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate (PubChem CID 142760008) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is ethyl (2S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
PubChem CID142760008
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Nameethyl (2S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C16H29NO3/c1-6-20-16(19)12(5)17-15(18)14-9-11(4)7-8-13(14)10(2)3/h10-14H,6-9H2,1-5H3,(H,17,18)/t11-,12+,13+,14-/m1/s1
InChIKeyKLOKSRAWLQVZFV-ZOBORPQBSA-N
XLogP2.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (2S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate with MolForge

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Related Compounds

methyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
CID 66779130
1-fluorobutyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
CID 69258052
3-hydroxybutan-2-yl (2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
CID 24898819
(1R,2S,5R)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 7168187
trans-(1R,2S)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 89464561
(1R)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 90384157
tert-butyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate
CID 67262844
butyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate
CID 67262789
(1R,2S,5R)-N,5-dimethyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 58330084
ethyl 2-(cyclopropanecarbonylamino)propanoate
CID 58636709
5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid;hydrochloride
CID 66645461
butyl (2R)-2-[[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]amino]propanoate
CID 67262827

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate (CID 142760008) is ethyl (2S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate is CCOC(=O)[C@H](C)NC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of ethyl (2S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate?
The InChIKey is KLOKSRAWLQVZFV-ZOBORPQBSA-N. The full InChI is InChI=1S/C16H29NO3/c1-6-20-16(19)12(5)17-15(18)14-9-11(4)7-8-13(14)10(2)3/h10-14H,6-9H2,1-5H3,(H,17,18)/t11-,12+,13+,14-/m1/s1.
What are the key properties of ethyl (2S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate?
ethyl (2S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate has a molecular weight of 283.41 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate is sourced from PubChem (CID 142760008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).