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

C18H33NO4 — CID 24898819

IUPAC3-hydroxybutan-2-yl (2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
SMILESCC(O)C(C)OC(=O)[C@@H](C)NC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C18H33NO4/c1-10(2)15-8-7-11(3)9-16(15)17(21)19-12(4)18(22)23-14(6)13(5)20/h10-16,20H,7-9H2,1-6H3,(H,19,21)/t11-,12-,13?,14?,15+,16-/m1/s1
InChIKeyLTHJFMPRMVYPKT-ZKDDUMQUSA-N
MW327.47 g/mol
LogP2.51
Rot. Bonds6

About 3-hydroxybutan-2-yl (2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate

3-hydroxybutan-2-yl (2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate (PubChem CID 24898819) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is 3-hydroxybutan-2-yl (2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate.

Molecular Properties

Compound Name3-hydroxybutan-2-yl (2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
PubChem CID24898819
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Name3-hydroxybutan-2-yl (2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
SMILESCC(O)C(C)OC(=O)[C@@H](C)NC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C18H33NO4/c1-10(2)15-8-7-11(3)9-16(15)17(21)19-12(4)18(22)23-14(6)13(5)20/h10-16,20H,7-9H2,1-6H3,(H,19,21)/t11-,12-,13?,14?,15+,16-/m1/s1
InChIKeyLTHJFMPRMVYPKT-ZKDDUMQUSA-N
XLogP2.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-hydroxybutan-2-yl (2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
CID 66779130
ethyl (2S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
CID 142760008
1-fluorobutyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
CID 69258052
(1R,2S,5R)-N,5-dimethyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 58330084
5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid;hydrochloride
CID 66645461
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
trans-(1R,2S)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 89464561
(1R,2S,5R)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 7168187
(1R)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 90384157
(1R,2S,5R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 59992313
methyl 2-amino-2-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)-3-oxopropanoate
CID 156688758

Frequently Asked Questions

What is the IUPAC name of 3-hydroxybutan-2-yl (2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate?
The IUPAC name of 3-hydroxybutan-2-yl (2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate (CID 24898819) is 3-hydroxybutan-2-yl (2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate.
What is the SMILES notation for 3-hydroxybutan-2-yl (2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate?
The canonical SMILES for 3-hydroxybutan-2-yl (2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate is CC(O)C(C)OC(=O)[C@@H](C)NC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of 3-hydroxybutan-2-yl (2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate?
The InChIKey is LTHJFMPRMVYPKT-ZKDDUMQUSA-N. The full InChI is InChI=1S/C18H33NO4/c1-10(2)15-8-7-11(3)9-16(15)17(21)19-12(4)18(22)23-14(6)13(5)20/h10-16,20H,7-9H2,1-6H3,(H,19,21)/t11-,12-,13?,14?,15+,16-/m1/s1.
What are the key properties of 3-hydroxybutan-2-yl (2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate?
3-hydroxybutan-2-yl (2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate has a molecular weight of 327.47 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybutan-2-yl (2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate is sourced from PubChem (CID 24898819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).