(2S)-2-amino-N-[(3-ethyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl)methyl]-3-methylbutanamide

C14H27N3O3 — CID 54374695

IUPAC(2S)-2-amino-N-[(3-ethyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl)methyl]-3-methylbutanamide
SMILESCCC1COC2(CNC(CNC(=O)[C@@H](N)C(C)C)C2)O1
InChIInChI=1S/C14H27N3O3/c1-4-11-7-19-14(20-11)5-10(17-8-14)6-16-13(18)12(15)9(2)3/h9-12,17H,4-8,15H2,1-3H3,(H,16,18)/t10?,11?,12-,14?/m0/s1
InChIKeyUVRDVIAOIQHTGD-VPTICVGPSA-N
MW285.39 g/mol
LogP-0.03
Rot. Bonds5

About (2S)-2-amino-N-[(3-ethyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl)methyl]-3-methylbutanamide

(2S)-2-amino-N-[(3-ethyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl)methyl]-3-methylbutanamide (PubChem CID 54374695) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3-ethyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl)methyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3-ethyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl)methyl]-3-methylbutanamide
PubChem CID54374695
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Name(2S)-2-amino-N-[(3-ethyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl)methyl]-3-methylbutanamide
SMILESCCC1COC2(CNC(CNC(=O)[C@@H](N)C(C)C)C2)O1
InChIInChI=1S/C14H27N3O3/c1-4-11-7-19-14(20-11)5-10(17-8-14)6-16-13(18)12(15)9(2)3/h9-12,17H,4-8,15H2,1-3H3,(H,16,18)/t10?,11?,12-,14?/m0/s1
InChIKeyUVRDVIAOIQHTGD-VPTICVGPSA-N
XLogP-0.03
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3-ethyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl)methyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(3-ethyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl)methyl]-3-methylbutanamide (CID 54374695) is (2S)-2-amino-N-[(3-ethyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl)methyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3-ethyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl)methyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(3-ethyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl)methyl]-3-methylbutanamide is CCC1COC2(CNC(CNC(=O)[C@@H](N)C(C)C)C2)O1.
What is the InChIKey of (2S)-2-amino-N-[(3-ethyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl)methyl]-3-methylbutanamide?
The InChIKey is UVRDVIAOIQHTGD-VPTICVGPSA-N. The full InChI is InChI=1S/C14H27N3O3/c1-4-11-7-19-14(20-11)5-10(17-8-14)6-16-13(18)12(15)9(2)3/h9-12,17H,4-8,15H2,1-3H3,(H,16,18)/t10?,11?,12-,14?/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3-ethyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl)methyl]-3-methylbutanamide?
(2S)-2-amino-N-[(3-ethyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl)methyl]-3-methylbutanamide has a molecular weight of 285.39 g/mol, XLogP of -0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3-ethyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl)methyl]-3-methylbutanamide is sourced from PubChem (CID 54374695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).