2-[[2-amino-3-[2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethylsulfonyl]propanoyl]amino]-2-phenylacetic acid

C21H33Cl4N4O7PS — CID 10439310

IUPAC2-[[2-amino-3-[2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethylsulfonyl]propanoyl]amino]-2-phenylacetic acid
SMILESNC(CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)C(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C21H33Cl4N4O7PS/c22-6-10-28(11-7-23)37(33,29(12-8-24)13-9-25)36-14-15-38(34,35)16-18(26)20(30)27-19(21(31)32)17-4-2-1-3-5-17/h1-5,18-19H,6-16,26H2,(H,27,30)(H,31,32)
InChIKeyXSJYJVMQELWMBH-UHFFFAOYSA-N
MW658.37 g/mol
LogP2.35
Rot. Bonds20

About 2-[[2-amino-3-[2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethylsulfonyl]propanoyl]amino]-2-phenylacetic acid

2-[[2-amino-3-[2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethylsulfonyl]propanoyl]amino]-2-phenylacetic acid (PubChem CID 10439310) has the molecular formula C21H33Cl4N4O7PS and a molecular weight of 658.37 g/mol. Its IUPAC name is 2-[[2-amino-3-[2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethylsulfonyl]propanoyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[2-amino-3-[2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethylsulfonyl]propanoyl]amino]-2-phenylacetic acid
PubChem CID10439310
Molecular FormulaC21H33Cl4N4O7PS
Molecular Weight658.37 g/mol
Exact Mass656.06
IUPAC Name2-[[2-amino-3-[2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethylsulfonyl]propanoyl]amino]-2-phenylacetic acid
SMILESNC(CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)C(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C21H33Cl4N4O7PS/c22-6-10-28(11-7-23)37(33,29(12-8-24)13-9-25)36-14-15-38(34,35)16-18(26)20(30)27-19(21(31)32)17-4-2-1-3-5-17/h1-5,18-19H,6-16,26H2,(H,27,30)(H,31,32)
InChIKeyXSJYJVMQELWMBH-UHFFFAOYSA-N
XLogP2.35
TPSA159.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.37
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-3-[2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethylsulfonyl]propanoyl]amino]-2-phenylacetic acid?
The IUPAC name of 2-[[2-amino-3-[2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethylsulfonyl]propanoyl]amino]-2-phenylacetic acid (CID 10439310) is 2-[[2-amino-3-[2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethylsulfonyl]propanoyl]amino]-2-phenylacetic acid.
What is the SMILES notation for 2-[[2-amino-3-[2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethylsulfonyl]propanoyl]amino]-2-phenylacetic acid?
The canonical SMILES for 2-[[2-amino-3-[2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethylsulfonyl]propanoyl]amino]-2-phenylacetic acid is NC(CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)C(=O)NC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[[2-amino-3-[2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethylsulfonyl]propanoyl]amino]-2-phenylacetic acid?
The InChIKey is XSJYJVMQELWMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33Cl4N4O7PS/c22-6-10-28(11-7-23)37(33,29(12-8-24)13-9-25)36-14-15-38(34,35)16-18(26)20(30)27-19(21(31)32)17-4-2-1-3-5-17/h1-5,18-19H,6-16,26H2,(H,27,30)(H,31,32).
What are the key properties of 2-[[2-amino-3-[2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethylsulfonyl]propanoyl]amino]-2-phenylacetic acid?
2-[[2-amino-3-[2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethylsulfonyl]propanoyl]amino]-2-phenylacetic acid has a molecular weight of 658.37 g/mol, XLogP of 2.35, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-3-[2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethylsulfonyl]propanoyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 10439310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).