2-amino-3-(methylamino)-3-(oxan-4-yl)propanoic acid

C9H18N2O3 — CID 116957433

IUPAC2-amino-3-(methylamino)-3-(oxan-4-yl)propanoic acid
SMILESCNC(C1CCOCC1)C(N)C(=O)O
InChIInChI=1S/C9H18N2O3/c1-11-8(7(10)9(12)13)6-2-4-14-5-3-6/h6-8,11H,2-5,10H2,1H3,(H,12,13)
InChIKeyMKZUFXJJPBDART-UHFFFAOYSA-N
MW202.25 g/mol
LogP-0.59
Rot. Bonds4

About 2-amino-3-(methylamino)-3-(oxan-4-yl)propanoic acid

2-amino-3-(methylamino)-3-(oxan-4-yl)propanoic acid (PubChem CID 116957433) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2-amino-3-(methylamino)-3-(oxan-4-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(methylamino)-3-(oxan-4-yl)propanoic acid
PubChem CID116957433
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name2-amino-3-(methylamino)-3-(oxan-4-yl)propanoic acid
SMILESCNC(C1CCOCC1)C(N)C(=O)O
InChIInChI=1S/C9H18N2O3/c1-11-8(7(10)9(12)13)6-2-4-14-5-3-6/h6-8,11H,2-5,10H2,1H3,(H,12,13)
InChIKeyMKZUFXJJPBDART-UHFFFAOYSA-N
XLogP-0.59
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(oxolan-3-yl)butanoic acid
CID 164654372
N-methyl-2-methylsulfonyl-1-(oxan-4-yl)propan-1-amine
CID 115855960
3-methyl-2-[methylamino(oxan-4-yl)methyl]butan-1-ol
CID 116960198
(2S)-2-amino-2-[(3R)-oxolan-3-yl]acetic acid
CID 14962798
(E)-4-(methylamino)-4-(oxan-4-yl)but-2-enoic acid
CID 116956389
3-[methylamino(oxan-4-yl)methyl]oxetane-3-carboxylic acid
CID 116959388
1-[methylamino(oxan-4-yl)methyl]cyclopropane-1-carboxylic acid
CID 116958211
5-(methylamino)-5-(oxan-4-yl)pentan-2-one
CID 116956247
ethyl 2-amino-3-hydroxy-3-(oxan-4-yl)propanoate
CID 66206954
3-amino-4-cyclobutyl-4-(methylamino)butanoic acid
CID 116957961
2-amino-N',N'-dimethyl-2-(oxan-4-yl)acetohydrazide
CID 116849875
3-ethoxy-2-(oxan-4-yl)-3-oxopropanoic acid
CID 103973485

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(methylamino)-3-(oxan-4-yl)propanoic acid?
The IUPAC name of 2-amino-3-(methylamino)-3-(oxan-4-yl)propanoic acid (CID 116957433) is 2-amino-3-(methylamino)-3-(oxan-4-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(methylamino)-3-(oxan-4-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(methylamino)-3-(oxan-4-yl)propanoic acid is CNC(C1CCOCC1)C(N)C(=O)O.
What is the InChIKey of 2-amino-3-(methylamino)-3-(oxan-4-yl)propanoic acid?
The InChIKey is MKZUFXJJPBDART-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-11-8(7(10)9(12)13)6-2-4-14-5-3-6/h6-8,11H,2-5,10H2,1H3,(H,12,13).
What are the key properties of 2-amino-3-(methylamino)-3-(oxan-4-yl)propanoic acid?
2-amino-3-(methylamino)-3-(oxan-4-yl)propanoic acid has a molecular weight of 202.25 g/mol, XLogP of -0.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(methylamino)-3-(oxan-4-yl)propanoic acid is sourced from PubChem (CID 116957433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).