(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(dimethylamino)propanoyl-methylamino]-3-methylbutanoic acid
CID 110834656
2-chloro-N-methyl-N-propan-2-ylacetamide
CID 8899730
(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutanoic acid
CID 89273133
(2R)-2-[(2-aminoacetyl)-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
CID 87582497
3-methyl-2-[methyl-[2-(oxan-4-yl)acetyl]amino]butanoic acid
CID 110837449
2-chloro-N-methyl-N-[(2R)-4-methylpentan-2-yl]acetamide
CID 93344235
2-(dimethylamino)-3-methylbutanoic acid;hydrochloride
CID 71299250
fermium;3-methyl-2-[methyl(oxomethyl)amino]butanoic acid
CID 166481876
3-methyl-2-[methyl-[2-(oxan-3-yl)acetyl]amino]butanoic acid
CID 110837478
3-methyl-2-[methyl(pentan-2-yl)amino]butanoic acid
CID 43572314
2-[bis(carboxymethyl)amino]-3-methylbutanoic acid
CID 23422375
(2S)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]-methylamino]-3-methylbutanoic acid
CID 178019993

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).