[4-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid;hydrochloride

C17H30Cl3N3O8P2 — CID 86747735

About [4-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid;hydrochloride

[4-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid;hydrochloride (PubChem CID 86747735) has the molecular formula C17H30Cl3N3O8P2 and a molecular weight of 572.75 g/mol. Its IUPAC name is [4-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid;hydrochloride.

Molecular Properties

• Compound Name: [4-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid;hydrochloride
• PubChem CID: 86747735
• Molecular Formula: C17H30Cl3N3O8P2
• Molecular Weight: 572.75 g/mol
• Exact Mass: 571.06
• IUPAC Name: [4-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid;hydrochloride
• SMILES: Cl.N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O
• InChI: InChI=1S/C17H29Cl2N3O8P2.ClH/c18-7-10-22(11-8-19)14-4-2-13(3-5-14)12-15(20)16(23)21-9-1-6-17(24,31(25,26)27)32(28,29)30;/h2-5,15,24H,1,6-12,20H2,(H,21,23)(H2,25,26,27)(H2,28,29,30);1H/t15-;/m0./s1
• InChIKey: WXHUMDUCZVYWRX-RSAXXLAASA-N
• XLogP: 1.16
• TPSA: 193.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.75
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 [4-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid;hydrochloride?

The IUPAC name of [4-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid;hydrochloride (CID 86747735) is [4-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid;hydrochloride.

What is the SMILES notation for [4-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid;hydrochloride?

The canonical SMILES for [4-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid;hydrochloride is Cl.N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O.

What is the InChIKey of [4-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid;hydrochloride?

The InChIKey is WXHUMDUCZVYWRX-RSAXXLAASA-N. The full InChI is InChI=1S/C17H29Cl2N3O8P2.ClH/c18-7-10-22(11-8-19)14-4-2-13(3-5-14)12-15(20)16(23)21-9-1-6-17(24,31(25,26)27)32(28,29)30;/h2-5,15,24H,1,6-12,20H2,(H,21,23)(H2,25,26,27)(H2,28,29,30);1H/t15-;/m0./s1.

What are the key properties of [4-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid;hydrochloride?

[4-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid;hydrochloride has a molecular weight of 572.75 g/mol, XLogP of 1.16, 14 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid;hydrochloride is sourced from PubChem (CID 86747735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).