2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid

C15H20Cl2N2O3 — CID 14399

IUPAC2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
SMILESCC(=O)NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChIInChI=1S/C15H20Cl2N2O3/c1-11(20)18-14(15(21)22)10-12-2-4-13(5-3-12)19(8-6-16)9-7-17/h2-5,14H,6-10H2,1H3,(H,18,20)(H,21,22)
InChIKeyNZEYWBNQKCRBFO-UHFFFAOYSA-N
MW347.24 g/mol
LogP2.10
Rot. Bonds9

About 2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid

2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid (PubChem CID 14399) has the molecular formula C15H20Cl2N2O3 and a molecular weight of 347.24 g/mol. Its IUPAC name is 2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
PubChem CID14399
Molecular FormulaC15H20Cl2N2O3
Molecular Weight347.24 g/mol
Exact Mass346.09
IUPAC Name2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
SMILESCC(=O)NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChIInChI=1S/C15H20Cl2N2O3/c1-11(20)18-14(15(21)22)10-12-2-4-13(5-3-12)19(8-6-16)9-7-17/h2-5,14H,6-10H2,1H3,(H,18,20)(H,21,22)
InChIKeyNZEYWBNQKCRBFO-UHFFFAOYSA-N
XLogP2.10
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid (CID 14399) is 2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid is CC(=O)NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid?
The InChIKey is NZEYWBNQKCRBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2O3/c1-11(20)18-14(15(21)22)10-12-2-4-13(5-3-12)19(8-6-16)9-7-17/h2-5,14H,6-10H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid?
2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid has a molecular weight of 347.24 g/mol, XLogP of 2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 14399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).