(2R)-2-amino-2-[bis(2-chloroethyl)amino]propanoic acid

C7H14Cl2N2O2 — CID 24832828

IUPAC(2R)-2-amino-2-[bis(2-chloroethyl)amino]propanoic acid
SMILESC[C@](N)(C(=O)O)N(CCCl)CCCl
InChIInChI=1S/C7H14Cl2N2O2/c1-7(10,6(12)13)11(4-2-8)5-3-9/h2-5,10H2,1H3,(H,12,13)/t7-/m1/s1
InChIKeyLDSDJJSDDVOCPD-SSDOTTSWSA-N
MW229.11 g/mol
LogP0.53
Rot. Bonds6

About (2R)-2-amino-2-[bis(2-chloroethyl)amino]propanoic acid

(2R)-2-amino-2-[bis(2-chloroethyl)amino]propanoic acid (PubChem CID 24832828) has the molecular formula C7H14Cl2N2O2 and a molecular weight of 229.11 g/mol. Its IUPAC name is (2R)-2-amino-2-[bis(2-chloroethyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-2-[bis(2-chloroethyl)amino]propanoic acid
PubChem CID24832828
Molecular FormulaC7H14Cl2N2O2
Molecular Weight229.11 g/mol
Exact Mass228.04
IUPAC Name(2R)-2-amino-2-[bis(2-chloroethyl)amino]propanoic acid
SMILESC[C@](N)(C(=O)O)N(CCCl)CCCl
InChIInChI=1S/C7H14Cl2N2O2/c1-7(10,6(12)13)11(4-2-8)5-3-9/h2-5,10H2,1H3,(H,12,13)/t7-/m1/s1
InChIKeyLDSDJJSDDVOCPD-SSDOTTSWSA-N
XLogP0.53
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.11
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2R)-2-amino-2-[bis(2-chloroethyl)amino]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-[bis(2-chloroethyl)amino]propanoic acid?
The IUPAC name of (2R)-2-amino-2-[bis(2-chloroethyl)amino]propanoic acid (CID 24832828) is (2R)-2-amino-2-[bis(2-chloroethyl)amino]propanoic acid.
What is the SMILES notation for (2R)-2-amino-2-[bis(2-chloroethyl)amino]propanoic acid?
The canonical SMILES for (2R)-2-amino-2-[bis(2-chloroethyl)amino]propanoic acid is C[C@](N)(C(=O)O)N(CCCl)CCCl.
What is the InChIKey of (2R)-2-amino-2-[bis(2-chloroethyl)amino]propanoic acid?
The InChIKey is LDSDJJSDDVOCPD-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H14Cl2N2O2/c1-7(10,6(12)13)11(4-2-8)5-3-9/h2-5,10H2,1H3,(H,12,13)/t7-/m1/s1.
What are the key properties of (2R)-2-amino-2-[bis(2-chloroethyl)amino]propanoic acid?
(2R)-2-amino-2-[bis(2-chloroethyl)amino]propanoic acid has a molecular weight of 229.11 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-[bis(2-chloroethyl)amino]propanoic acid is sourced from PubChem (CID 24832828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).