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

C19H35NO3 — CID 67262784

IUPACbutan-2-yl 2-[methyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
SMILESCCC(C)OC(=O)C(C)N(C)C(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C19H35NO3/c1-8-14(5)23-19(22)15(6)20(7)18(21)17-11-13(4)9-10-16(17)12(2)3/h12-17H,8-11H2,1-7H3/t13-,14?,15?,16+,17-/m1/s1
InChIKeyDGTIHUAYYUZAFD-HPDBWDTBSA-N
MW325.49 g/mol
LogP3.88
Rot. Bonds6

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

butan-2-yl 2-[methyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate (PubChem CID 67262784) has the molecular formula C19H35NO3 and a molecular weight of 325.49 g/mol. Its IUPAC name is butan-2-yl 2-[methyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate.

Molecular Properties

Compound Namebutan-2-yl 2-[methyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
PubChem CID67262784
Molecular FormulaC19H35NO3
Molecular Weight325.49 g/mol
Exact Mass325.26
IUPAC Namebutan-2-yl 2-[methyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
SMILESCCC(C)OC(=O)C(C)N(C)C(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C19H35NO3/c1-8-14(5)23-19(22)15(6)20(7)18(21)17-11-13(4)9-10-16(17)12(2)3/h12-17H,8-11H2,1-7H3/t13-,14?,15?,16+,17-/m1/s1
InChIKeyDGTIHUAYYUZAFD-HPDBWDTBSA-N
XLogP3.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.49
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

butan-2-yl 2-[methyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate
CID 67262770
butyl (2R)-2-[methyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate
CID 67262806
5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid;hydrochloride
CID 66645461
[(2R)-butan-2-yl] (2S)-2-[acetyl(methyl)amino]propanoate
CID 174076582
ethyl (2S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
CID 142760008
(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
propyl (2R)-2-[(5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]arsanylpropanoate
CID 173436391
3-hydroxybutan-2-yl (2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
CID 24898819
butyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate
CID 67262789
tert-butyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate
CID 67262844

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[methyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate?
The IUPAC name of butan-2-yl 2-[methyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate (CID 67262784) is butan-2-yl 2-[methyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate.
What is the SMILES notation for butan-2-yl 2-[methyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate?
The canonical SMILES for butan-2-yl 2-[methyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate is CCC(C)OC(=O)C(C)N(C)C(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of butan-2-yl 2-[methyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate?
The InChIKey is DGTIHUAYYUZAFD-HPDBWDTBSA-N. The full InChI is InChI=1S/C19H35NO3/c1-8-14(5)23-19(22)15(6)20(7)18(21)17-11-13(4)9-10-16(17)12(2)3/h12-17H,8-11H2,1-7H3/t13-,14?,15?,16+,17-/m1/s1.
What are the key properties of butan-2-yl 2-[methyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate?
butan-2-yl 2-[methyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate has a molecular weight of 325.49 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[methyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate is sourced from PubChem (CID 67262784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).