methyl (2S)-2-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-3-methylbutanoate

C18H28BrNO3 — CID 6560086

IUPACmethyl (2S)-2-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)C(C)C
InChIInChI=1S/C18H28BrNO3/c1-11(2)15(16(22)23-3)20-14(21)9-17-5-12-4-13(6-17)8-18(19,7-12)10-17/h11-13,15H,4-10H2,1-3H3,(H,20,21)/t12-,13+,15?,17?,18?
InChIKeyHYZXLSUYKURLRO-GZFPSPGUSA-N
MW386.33 g/mol
LogP3.42
Rot. Bonds5

About methyl (2S)-2-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-3-methylbutanoate

methyl (2S)-2-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-3-methylbutanoate (PubChem CID 6560086) has the molecular formula C18H28BrNO3 and a molecular weight of 386.33 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-3-methylbutanoate
PubChem CID6560086
Molecular FormulaC18H28BrNO3
Molecular Weight386.33 g/mol
Exact Mass385.13
IUPAC Namemethyl (2S)-2-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)C(C)C
InChIInChI=1S/C18H28BrNO3/c1-11(2)15(16(22)23-3)20-14(21)9-17-5-12-4-13(6-17)8-18(19,7-12)10-17/h11-13,15H,4-10H2,1-3H3,(H,20,21)/t12-,13+,15?,17?,18?
InChIKeyHYZXLSUYKURLRO-GZFPSPGUSA-N
XLogP3.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-3-methylbutanoate (CID 6560086) is methyl (2S)-2-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)C(C)C.
What is the InChIKey of methyl (2S)-2-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-3-methylbutanoate?
The InChIKey is HYZXLSUYKURLRO-GZFPSPGUSA-N. The full InChI is InChI=1S/C18H28BrNO3/c1-11(2)15(16(22)23-3)20-14(21)9-17-5-12-4-13(6-17)8-18(19,7-12)10-17/h11-13,15H,4-10H2,1-3H3,(H,20,21)/t12-,13+,15?,17?,18?.
What are the key properties of methyl (2S)-2-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-3-methylbutanoate has a molecular weight of 386.33 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 6560086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).