(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoic acid;chloromethane

C8H18ClNO3 — CID 160898573

IUPAC(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoic acid;chloromethane
SMILESCC(C)(C)OC[C@H](N)C(=O)O.CCl
InChIInChI=1S/C7H15NO3.CH3Cl/c1-7(2,3)11-4-5(8)6(9)10;1-2/h5H,4,8H2,1-3H3,(H,9,10);1H3/t5-;/m0./s1
InChIKeySPEWUSJWHPIHRX-JEDNCBNOSA-N
MW211.69 g/mol
LogP1.07
Rot. Bonds3

About (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoic acid;chloromethane

(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoic acid;chloromethane (PubChem CID 160898573) has the molecular formula C8H18ClNO3 and a molecular weight of 211.69 g/mol. Its IUPAC name is (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoic acid;chloromethane.

Molecular Properties

Compound Name(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoic acid;chloromethane
PubChem CID160898573
Molecular FormulaC8H18ClNO3
Molecular Weight211.69 g/mol
Exact Mass211.10
IUPAC Name(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoic acid;chloromethane
SMILESCC(C)(C)OC[C@H](N)C(=O)O.CCl
InChIInChI=1S/C7H15NO3.CH3Cl/c1-7(2,3)11-4-5(8)6(9)10;1-2/h5H,4,8H2,1-3H3,(H,9,10);1H3/t5-;/m0./s1
InChIKeySPEWUSJWHPIHRX-JEDNCBNOSA-N
XLogP1.07
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 14059342
(2S)-2-amino-3-(2,4,4,5-tetramethylhexan-2-yloxy)propanoic acid
CID 178049603
(2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 87709759
2-amino-4,4-dimethylpentanoic acid;chloromethane
CID 175588190
(2S)-2-amino-3-[(2R)-2-amino-2-carboxyethoxy]propanoic acid
CID 118658592
(2S)-3-acetyloxy-2-aminopropanoic acid
CID 88545588
2-amino-3-(1-aminopropoxy)propanoic acid
CID 87227256
2-amino-3-[(2-methylpropan-2-yl)oxy]-N-(2,2,3,3-tetramethylbutyl)propanamide
CID 142423575
2-amino-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butanoic acid
CID 112589626
2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 23363391
2-amino-N-(2-hydrazinyl-2-oxoethyl)-3-[(2-methylpropan-2-yl)oxy]propanamide
CID 155282670
(2S)-2,4-diamino-4-methylpentanoic acid
CID 54315966

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoic acid;chloromethane?
The IUPAC name of (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoic acid;chloromethane (CID 160898573) is (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoic acid;chloromethane.
What is the SMILES notation for (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoic acid;chloromethane?
The canonical SMILES for (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoic acid;chloromethane is CC(C)(C)OC[C@H](N)C(=O)O.CCl.
What is the InChIKey of (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoic acid;chloromethane?
The InChIKey is SPEWUSJWHPIHRX-JEDNCBNOSA-N. The full InChI is InChI=1S/C7H15NO3.CH3Cl/c1-7(2,3)11-4-5(8)6(9)10;1-2/h5H,4,8H2,1-3H3,(H,9,10);1H3/t5-;/m0./s1.
What are the key properties of (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoic acid;chloromethane?
(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoic acid;chloromethane has a molecular weight of 211.69 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoic acid;chloromethane is sourced from PubChem (CID 160898573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).