(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(4,4-diphosphonobutanoylamino)propanoic acid

C17H26Cl2N2O9P2 — CID 11027877

About (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(4,4-diphosphonobutanoylamino)propanoic acid

(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(4,4-diphosphonobutanoylamino)propanoic acid (PubChem CID 11027877) has the molecular formula C17H26Cl2N2O9P2 and a molecular weight of 535.25 g/mol. Its IUPAC name is (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(4,4-diphosphonobutanoylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(4,4-diphosphonobutanoylamino)propanoic acid
• PubChem CID: 11027877
• Molecular Formula: C17H26Cl2N2O9P2
• Molecular Weight: 535.25 g/mol
• Exact Mass: 534.05
• IUPAC Name: (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(4,4-diphosphonobutanoylamino)propanoic acid
• SMILES: O=C(CCC(P(=O)(O)O)P(=O)(O)O)N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
• InChI: InChI=1S/C17H26Cl2N2O9P2/c18-7-9-21(10-8-19)13-3-1-12(2-4-13)11-14(17(23)24)20-15(22)5-6-16(31(25,26)27)32(28,29)30/h1-4,14,16H,5-11H2,(H,20,22)(H,23,24)(H2,25,26,27)(H2,28,29,30)/t14-/m0/s1
• InChIKey: MNHPGLSPEFWNAF-AWEZNQCLSA-N
• XLogP: 1.54
• TPSA: 184.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.25
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(4,4-diphosphonobutanoylamino)propanoic acid?

The IUPAC name of (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(4,4-diphosphonobutanoylamino)propanoic acid (CID 11027877) is (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(4,4-diphosphonobutanoylamino)propanoic acid.

What is the SMILES notation for (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(4,4-diphosphonobutanoylamino)propanoic acid?

The canonical SMILES for (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(4,4-diphosphonobutanoylamino)propanoic acid is O=C(CCC(P(=O)(O)O)P(=O)(O)O)N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O.

What is the InChIKey of (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(4,4-diphosphonobutanoylamino)propanoic acid?

The InChIKey is MNHPGLSPEFWNAF-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26Cl2N2O9P2/c18-7-9-21(10-8-19)13-3-1-12(2-4-13)11-14(17(23)24)20-15(22)5-6-16(31(25,26)27)32(28,29)30/h1-4,14,16H,5-11H2,(H,20,22)(H,23,24)(H2,25,26,27)(H2,28,29,30)/t14-/m0/s1.

What are the key properties of (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(4,4-diphosphonobutanoylamino)propanoic acid?

(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(4,4-diphosphonobutanoylamino)propanoic acid has a molecular weight of 535.25 g/mol, XLogP of 1.54, 14 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(4,4-diphosphonobutanoylamino)propanoic acid is sourced from PubChem (CID 11027877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).