ethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-4-methylpentanoate

C23H35Cl2N3O4 — CID 21117006

IUPACethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(C)=O
InChIInChI=1S/C23H35Cl2N3O4/c1-5-32-23(31)21(14-16(2)3)27-22(30)20(26-17(4)29)15-18-6-8-19(9-7-18)28(12-10-24)13-11-25/h6-9,16,20-21H,5,10-15H2,1-4H3,(H,26,29)(H,27,30)/t20-,21-/m0/s1
InChIKeyGBPZYMBDOBODNK-SFTDATJTSA-N
MW488.46 g/mol
LogP3.11
Rot. Bonds14

About ethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-4-methylpentanoate

ethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-4-methylpentanoate (PubChem CID 21117006) has the molecular formula C23H35Cl2N3O4 and a molecular weight of 488.46 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-4-methylpentanoate
PubChem CID21117006
Molecular FormulaC23H35Cl2N3O4
Molecular Weight488.46 g/mol
Exact Mass487.20
IUPAC Nameethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(C)=O
InChIInChI=1S/C23H35Cl2N3O4/c1-5-32-23(31)21(14-16(2)3)27-22(30)20(26-17(4)29)15-18-6-8-19(9-7-18)28(12-10-24)13-11-25/h6-9,16,20-21H,5,10-15H2,1-4H3,(H,26,29)(H,27,30)/t20-,21-/m0/s1
InChIKeyGBPZYMBDOBODNK-SFTDATJTSA-N
XLogP3.11
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

ethyl 2-[[2-acetamido-3-(4-aminophenyl)propanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride
CID 21144855
ethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-methylbutanoate
CID 44563716
ethyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
CID 21144646
ethyl (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-phenylpropanoate
CID 10412877
ethyl (2S)-2-[(2-aminoacetyl)amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide
CID 3052146
2-(diethylamino)ethyl (2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide
CID 24764498
ethyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
CID 24832845
ethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10765222
ethyl 2-[[2-amino-3-[4-[(2-chloro-1,1-dideuterioethyl)-(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate
CID 162496996
ethyl 2-[[(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetate
CID 10255521
ethyl 2-acetamido-3-[4-(chloromethyl)phenyl]propanoate
CID 14701760
ethyl (2S)-2-[[(2S)-2-acetamido-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-3-(4-fluorophenyl)propanoate;hydrochloride
CID 171477650

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-4-methylpentanoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-4-methylpentanoate (CID 21117006) is ethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-4-methylpentanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-4-methylpentanoate is CCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(C)=O.
What is the InChIKey of ethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-4-methylpentanoate?
The InChIKey is GBPZYMBDOBODNK-SFTDATJTSA-N. The full InChI is InChI=1S/C23H35Cl2N3O4/c1-5-32-23(31)21(14-16(2)3)27-22(30)20(26-17(4)29)15-18-6-8-19(9-7-18)28(12-10-24)13-11-25/h6-9,16,20-21H,5,10-15H2,1-4H3,(H,26,29)(H,27,30)/t20-,21-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-4-methylpentanoate?
ethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-4-methylpentanoate has a molecular weight of 488.46 g/mol, XLogP of 3.11, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 21117006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).