(2R)-2-[(2-chloroacetyl)-methylamino]-3-methylbutanoic acid

C8H14ClNO3 — CID 15677270

IUPAC(2R)-2-[(2-chloroacetyl)-methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](C(=O)O)N(C)C(=O)CCl
InChIInChI=1S/C8H14ClNO3/c1-5(2)7(8(12)13)10(3)6(11)4-9/h5,7H,4H2,1-3H3,(H,12,13)/t7-/m1/s1
InChIKeySOIJQISVJHVQRE-SSDOTTSWSA-N
MW207.66 g/mol
LogP0.79
Rot. Bonds4

About (2R)-2-[(2-chloroacetyl)-methylamino]-3-methylbutanoic acid

(2R)-2-[(2-chloroacetyl)-methylamino]-3-methylbutanoic acid (PubChem CID 15677270) has the molecular formula C8H14ClNO3 and a molecular weight of 207.66 g/mol. Its IUPAC name is (2R)-2-[(2-chloroacetyl)-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-chloroacetyl)-methylamino]-3-methylbutanoic acid
PubChem CID15677270
Molecular FormulaC8H14ClNO3
Molecular Weight207.66 g/mol
Exact Mass207.07
IUPAC Name(2R)-2-[(2-chloroacetyl)-methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](C(=O)O)N(C)C(=O)CCl
InChIInChI=1S/C8H14ClNO3/c1-5(2)7(8(12)13)10(3)6(11)4-9/h5,7H,4H2,1-3H3,(H,12,13)/t7-/m1/s1
InChIKeySOIJQISVJHVQRE-SSDOTTSWSA-N
XLogP0.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chloroacetyl)-methylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(2-chloroacetyl)-methylamino]-3-methylbutanoic acid (CID 15677270) is (2R)-2-[(2-chloroacetyl)-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2-chloroacetyl)-methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(2-chloroacetyl)-methylamino]-3-methylbutanoic acid is CC(C)[C@H](C(=O)O)N(C)C(=O)CCl.
What is the InChIKey of (2R)-2-[(2-chloroacetyl)-methylamino]-3-methylbutanoic acid?
The InChIKey is SOIJQISVJHVQRE-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H14ClNO3/c1-5(2)7(8(12)13)10(3)6(11)4-9/h5,7H,4H2,1-3H3,(H,12,13)/t7-/m1/s1.
What are the key properties of (2R)-2-[(2-chloroacetyl)-methylamino]-3-methylbutanoic acid?
(2R)-2-[(2-chloroacetyl)-methylamino]-3-methylbutanoic acid has a molecular weight of 207.66 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-chloroacetyl)-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 15677270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).