[[(2S)-1-aminopropan-2-yl]amino] 3,3-dimethyl-2-methylidenebutanoate

C10H20N2O2 — CID 174733843

IUPAC[[(2S)-1-aminopropan-2-yl]amino] 3,3-dimethyl-2-methylidenebutanoate
SMILESC=C(C(=O)ON[C@@H](C)CN)C(C)(C)C
InChIInChI=1S/C10H20N2O2/c1-7(6-11)12-14-9(13)8(2)10(3,4)5/h7,12H,2,6,11H2,1,3-5H3/t7-/m0/s1
InChIKeyIDXWZMUIFCDNEK-ZETCQYMHSA-N
MW200.28 g/mol
LogP0.98
Rot. Bonds4

About [[(2S)-1-aminopropan-2-yl]amino] 3,3-dimethyl-2-methylidenebutanoate

[[(2S)-1-aminopropan-2-yl]amino] 3,3-dimethyl-2-methylidenebutanoate (PubChem CID 174733843) has the molecular formula C10H20N2O2 and a molecular weight of 200.28 g/mol. Its IUPAC name is [[(2S)-1-aminopropan-2-yl]amino] 3,3-dimethyl-2-methylidenebutanoate.

Molecular Properties

Compound Name[[(2S)-1-aminopropan-2-yl]amino] 3,3-dimethyl-2-methylidenebutanoate
PubChem CID174733843
Molecular FormulaC10H20N2O2
Molecular Weight200.28 g/mol
Exact Mass200.15
IUPAC Name[[(2S)-1-aminopropan-2-yl]amino] 3,3-dimethyl-2-methylidenebutanoate
SMILESC=C(C(=O)ON[C@@H](C)CN)C(C)(C)C
InChIInChI=1S/C10H20N2O2/c1-7(6-11)12-14-9(13)8(2)10(3,4)5/h7,12H,2,6,11H2,1,3-5H3/t7-/m0/s1
InChIKeyIDXWZMUIFCDNEK-ZETCQYMHSA-N
XLogP0.98
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(2S)-1-aminopropan-2-yl]amino] 3,3-dimethyl-2-methylidenebutanoate?
The IUPAC name of [[(2S)-1-aminopropan-2-yl]amino] 3,3-dimethyl-2-methylidenebutanoate (CID 174733843) is [[(2S)-1-aminopropan-2-yl]amino] 3,3-dimethyl-2-methylidenebutanoate.
What is the SMILES notation for [[(2S)-1-aminopropan-2-yl]amino] 3,3-dimethyl-2-methylidenebutanoate?
The canonical SMILES for [[(2S)-1-aminopropan-2-yl]amino] 3,3-dimethyl-2-methylidenebutanoate is C=C(C(=O)ON[C@@H](C)CN)C(C)(C)C.
What is the InChIKey of [[(2S)-1-aminopropan-2-yl]amino] 3,3-dimethyl-2-methylidenebutanoate?
The InChIKey is IDXWZMUIFCDNEK-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H20N2O2/c1-7(6-11)12-14-9(13)8(2)10(3,4)5/h7,12H,2,6,11H2,1,3-5H3/t7-/m0/s1.
What are the key properties of [[(2S)-1-aminopropan-2-yl]amino] 3,3-dimethyl-2-methylidenebutanoate?
[[(2S)-1-aminopropan-2-yl]amino] 3,3-dimethyl-2-methylidenebutanoate has a molecular weight of 200.28 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-1-aminopropan-2-yl]amino] 3,3-dimethyl-2-methylidenebutanoate is sourced from PubChem (CID 174733843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).