(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine

C20H33Cl4N4O4P — CID 66698310

About (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine

(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine (PubChem CID 66698310) has the molecular formula C20H33Cl4N4O4P and a molecular weight of 566.29 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
• PubChem CID: 66698310
• Molecular Formula: C20H33Cl4N4O4P
• Molecular Weight: 566.29 g/mol
• Exact Mass: 564.10
• IUPAC Name: (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
• SMILES: N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O.O=P1(N(CCCl)CCCl)NCCCO1
• InChI: InChI=1S/C13H18Cl2N2O2.C7H15Cl2N2O2P/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19;8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-4,12H,5-9,16H2,(H,18,19);1-7H2,(H,10,12)/t12-;/m0./s1
• InChIKey: FVZVPCZPKTUFJO-YDALLXLXSA-N
• XLogP: 3.81
• TPSA: 108.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.29
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
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)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?

The IUPAC name of (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine (CID 66698310) is (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine.

What is the SMILES notation for (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?

The canonical SMILES for (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine is N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O.O=P1(N(CCCl)CCCl)NCCCO1.

What is the InChIKey of (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?

The InChIKey is FVZVPCZPKTUFJO-YDALLXLXSA-N. The full InChI is InChI=1S/C13H18Cl2N2O2.C7H15Cl2N2O2P/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19;8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-4,12H,5-9,16H2,(H,18,19);1-7H2,(H,10,12)/t12-;/m0./s1.

What are the key properties of (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?

(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine has a molecular weight of 566.29 g/mol, XLogP of 3.81, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine is sourced from PubChem (CID 66698310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).