methyl 2-[[2-(1-adamantyl)acetyl]amino]-3-methylbutanoate

C18H29NO3 — CID 2941183

IUPACmethyl 2-[[2-(1-adamantyl)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)CC12CC3CC(CC(C3)C1)C2)C(C)C
InChIInChI=1S/C18H29NO3/c1-11(2)16(17(21)22-3)19-15(20)10-18-7-12-4-13(8-18)6-14(5-12)9-18/h11-14,16H,4-10H2,1-3H3,(H,19,20)
InChIKeyCDYGUFUCPBNAGV-UHFFFAOYSA-N
MW307.43 g/mol
LogP2.91
Rot. Bonds5

About methyl 2-[[2-(1-adamantyl)acetyl]amino]-3-methylbutanoate

methyl 2-[[2-(1-adamantyl)acetyl]amino]-3-methylbutanoate (PubChem CID 2941183) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is methyl 2-[[2-(1-adamantyl)acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1-adamantyl)acetyl]amino]-3-methylbutanoate
PubChem CID2941183
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Namemethyl 2-[[2-(1-adamantyl)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)CC12CC3CC(CC(C3)C1)C2)C(C)C
InChIInChI=1S/C18H29NO3/c1-11(2)16(17(21)22-3)19-15(20)10-18-7-12-4-13(8-18)6-14(5-12)9-18/h11-14,16H,4-10H2,1-3H3,(H,19,20)
InChIKeyCDYGUFUCPBNAGV-UHFFFAOYSA-N
XLogP2.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1-adamantyl)acetyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[2-(1-adamantyl)acetyl]amino]-3-methylbutanoate (CID 2941183) is methyl 2-[[2-(1-adamantyl)acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[2-(1-adamantyl)acetyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[2-(1-adamantyl)acetyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)CC12CC3CC(CC(C3)C1)C2)C(C)C.
What is the InChIKey of methyl 2-[[2-(1-adamantyl)acetyl]amino]-3-methylbutanoate?
The InChIKey is CDYGUFUCPBNAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-11(2)16(17(21)22-3)19-15(20)10-18-7-12-4-13(8-18)6-14(5-12)9-18/h11-14,16H,4-10H2,1-3H3,(H,19,20).
What are the key properties of methyl 2-[[2-(1-adamantyl)acetyl]amino]-3-methylbutanoate?
methyl 2-[[2-(1-adamantyl)acetyl]amino]-3-methylbutanoate has a molecular weight of 307.43 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1-adamantyl)acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 2941183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).