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

C17H31NO3 — CID 11855971

IUPACpropan-2-yl (2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
SMILESCC(C)OC(=O)[C@@H](C)NC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C17H31NO3/c1-10(2)14-8-7-12(5)9-15(14)16(19)18-13(6)17(20)21-11(3)4/h10-15H,7-9H2,1-6H3,(H,18,19)/t12-,13-,14+,15-/m1/s1
InChIKeyVJKCLYOUWLDAPV-APIJFGDWSA-N
MW297.44 g/mol
LogP3.15
Rot. Bonds5

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

propan-2-yl (2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate (PubChem CID 11855971) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
PubChem CID11855971
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Namepropan-2-yl (2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
SMILESCC(C)OC(=O)[C@@H](C)NC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C17H31NO3/c1-10(2)14-8-7-12(5)9-15(14)16(19)18-13(6)17(20)21-11(3)4/h10-15H,7-9H2,1-6H3,(H,18,19)/t12-,13-,14+,15-/m1/s1
InChIKeyVJKCLYOUWLDAPV-APIJFGDWSA-N
XLogP3.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate?
The IUPAC name of propan-2-yl (2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate (CID 11855971) is propan-2-yl (2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate?
The canonical SMILES for propan-2-yl (2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate is CC(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 propan-2-yl (2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate?
The InChIKey is VJKCLYOUWLDAPV-APIJFGDWSA-N. The full InChI is InChI=1S/C17H31NO3/c1-10(2)14-8-7-12(5)9-15(14)16(19)18-13(6)17(20)21-11(3)4/h10-15H,7-9H2,1-6H3,(H,18,19)/t12-,13-,14+,15-/m1/s1.
What are the key properties of propan-2-yl (2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate?
propan-2-yl (2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate has a molecular weight of 297.44 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate is sourced from PubChem (CID 11855971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).