[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-[(5-methoxy-4-oxopyran-2-yl)methyl]carbamic acid

C19H29N3O6 — CID 90993663

IUPAC[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-[(5-methoxy-4-oxopyran-2-yl)methyl]carbamic acid
SMILESCOc1coc(CN(C(=O)O)C2CCN(C(=O)[C@@H](N)C(C)(C)C)CC2)cc1=O
InChIInChI=1S/C19H29N3O6/c1-19(2,3)16(20)17(24)21-7-5-12(6-8-21)22(18(25)26)10-13-9-14(23)15(27-4)11-28-13/h9,11-12,16H,5-8,10,20H2,1-4H3,(H,25,26)/t16-/m1/s1
InChIKeyCGOVICYWOGVUML-MRXNPFEDSA-N
MW395.46 g/mol
LogP1.49
Rot. Bonds5

About [1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-[(5-methoxy-4-oxopyran-2-yl)methyl]carbamic acid

[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-[(5-methoxy-4-oxopyran-2-yl)methyl]carbamic acid (PubChem CID 90993663) has the molecular formula C19H29N3O6 and a molecular weight of 395.46 g/mol. Its IUPAC name is [1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-[(5-methoxy-4-oxopyran-2-yl)methyl]carbamic acid.

Molecular Properties

Compound Name[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-[(5-methoxy-4-oxopyran-2-yl)methyl]carbamic acid
PubChem CID90993663
Molecular FormulaC19H29N3O6
Molecular Weight395.46 g/mol
Exact Mass395.21
IUPAC Name[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-[(5-methoxy-4-oxopyran-2-yl)methyl]carbamic acid
SMILESCOc1coc(CN(C(=O)O)C2CCN(C(=O)[C@@H](N)C(C)(C)C)CC2)cc1=O
InChIInChI=1S/C19H29N3O6/c1-19(2,3)16(20)17(24)21-7-5-12(6-8-21)22(18(25)26)10-13-9-14(23)15(27-4)11-28-13/h9,11-12,16H,5-8,10,20H2,1-4H3,(H,25,26)/t16-/m1/s1
InChIKeyCGOVICYWOGVUML-MRXNPFEDSA-N
XLogP1.49
TPSA126.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-[(5-methoxy-4-oxopyran-2-yl)methyl]carbamic acid?
The IUPAC name of [1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-[(5-methoxy-4-oxopyran-2-yl)methyl]carbamic acid (CID 90993663) is [1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-[(5-methoxy-4-oxopyran-2-yl)methyl]carbamic acid.
What is the SMILES notation for [1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-[(5-methoxy-4-oxopyran-2-yl)methyl]carbamic acid?
The canonical SMILES for [1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-[(5-methoxy-4-oxopyran-2-yl)methyl]carbamic acid is COc1coc(CN(C(=O)O)C2CCN(C(=O)[C@@H](N)C(C)(C)C)CC2)cc1=O.
What is the InChIKey of [1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-[(5-methoxy-4-oxopyran-2-yl)methyl]carbamic acid?
The InChIKey is CGOVICYWOGVUML-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H29N3O6/c1-19(2,3)16(20)17(24)21-7-5-12(6-8-21)22(18(25)26)10-13-9-14(23)15(27-4)11-28-13/h9,11-12,16H,5-8,10,20H2,1-4H3,(H,25,26)/t16-/m1/s1.
What are the key properties of [1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-[(5-methoxy-4-oxopyran-2-yl)methyl]carbamic acid?
[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-[(5-methoxy-4-oxopyran-2-yl)methyl]carbamic acid has a molecular weight of 395.46 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-[(5-methoxy-4-oxopyran-2-yl)methyl]carbamic acid is sourced from PubChem (CID 90993663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).