diethyl 2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]butanedioate

C23H33Cl2N3O6 — CID 3103003

IUPACdiethyl 2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]butanedioate
SMILESCCOC(=O)CC(NC(=O)C(Cc1ccc(N(CCCl)CCCl)cc1)NC(C)=O)C(=O)OCC
InChIInChI=1S/C23H33Cl2N3O6/c1-4-33-21(30)15-20(23(32)34-5-2)27-22(31)19(26-16(3)29)14-17-6-8-18(9-7-17)28(12-10-24)13-11-25/h6-9,19-20H,4-5,10-15H2,1-3H3,(H,26,29)(H,27,31)
InChIKeyZAEDIJPMZSEOGL-UHFFFAOYSA-N
MW518.44 g/mol
LogP2.02
Rot. Bonds15

About diethyl 2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]butanedioate

diethyl 2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]butanedioate (PubChem CID 3103003) has the molecular formula C23H33Cl2N3O6 and a molecular weight of 518.44 g/mol. Its IUPAC name is diethyl 2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]butanedioate.

Molecular Properties

Compound Namediethyl 2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]butanedioate
PubChem CID3103003
Molecular FormulaC23H33Cl2N3O6
Molecular Weight518.44 g/mol
Exact Mass517.17
IUPAC Namediethyl 2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]butanedioate
SMILESCCOC(=O)CC(NC(=O)C(Cc1ccc(N(CCCl)CCCl)cc1)NC(C)=O)C(=O)OCC
InChIInChI=1S/C23H33Cl2N3O6/c1-4-33-21(30)15-20(23(32)34-5-2)27-22(31)19(26-16(3)29)14-17-6-8-18(9-7-17)28(12-10-24)13-11-25/h6-9,19-20H,4-5,10-15H2,1-3H3,(H,26,29)(H,27,31)
InChIKeyZAEDIJPMZSEOGL-UHFFFAOYSA-N
XLogP2.02
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.44
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

Melphalan Flufenamide
CID 9935639
Melphalan Flufenamide Hydrochloride
CID 70675838
N-Acetyl-4-(bis(2-chloroethyl)amino)phenylalanine
CID 14399
N-Acetyl-4-(bis(2-chloroethyl)amino)phenylalanyl-L-leucine ethyl ester
CID 94267
3-[[2-Amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]propyl-trimethylazanium chloride
CID 45266140
Asaley
CID 424723
Cifelin
CID 83436
Melphalan ethyl ester hydrochloride
CID 88119
DL,DL-Asalin
CID 248943
Asaley acid
CID 429651
2-[2-(2-(Acetylamino)-3-{4-[bis(2-chloroethyl)amino]phenyl}propanoylamino)acet ylamino]acetic acid
CID 3102999
Ethyl 2-[2-(3-{4-[bis(2-chloroethyl)amino]phenyl}-2-acetamidopropanamido)acetamido]acetate
CID 3103000

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]butanedioate?
The IUPAC name of diethyl 2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]butanedioate (CID 3103003) is diethyl 2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]butanedioate.
What is the SMILES notation for diethyl 2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]butanedioate?
The canonical SMILES for diethyl 2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]butanedioate is CCOC(=O)CC(NC(=O)C(Cc1ccc(N(CCCl)CCCl)cc1)NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]butanedioate?
The InChIKey is ZAEDIJPMZSEOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33Cl2N3O6/c1-4-33-21(30)15-20(23(32)34-5-2)27-22(31)19(26-16(3)29)14-17-6-8-18(9-7-17)28(12-10-24)13-11-25/h6-9,19-20H,4-5,10-15H2,1-3H3,(H,26,29)(H,27,31).
What are the key properties of diethyl 2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]butanedioate?
diethyl 2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]butanedioate has a molecular weight of 518.44 g/mol, XLogP of 2.02, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]butanedioate is sourced from PubChem (CID 3103003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).