ethyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate

C22H33Cl2N3O4 — CID 21144646

IUPACethyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)[C@@H](NC(C)=O)C(C)C
InChIInChI=1S/C22H33Cl2N3O4/c1-5-31-22(30)19(26-21(29)20(15(2)3)25-16(4)28)14-17-6-8-18(9-7-17)27(12-10-23)13-11-24/h6-9,15,19-20H,5,10-14H2,1-4H3,(H,25,28)(H,26,29)/t19-,20-/m0/s1
InChIKeyHQMYRNSBMXHCEE-PMACEKPBSA-N
MW474.43 g/mol
LogP2.72
Rot. Bonds13

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

ethyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate (PubChem CID 21144646) has the molecular formula C22H33Cl2N3O4 and a molecular weight of 474.43 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
PubChem CID21144646
Molecular FormulaC22H33Cl2N3O4
Molecular Weight474.43 g/mol
Exact Mass473.18
IUPAC Nameethyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)[C@@H](NC(C)=O)C(C)C
InChIInChI=1S/C22H33Cl2N3O4/c1-5-31-22(30)19(26-21(29)20(15(2)3)25-16(4)28)14-17-6-8-18(9-7-17)27(12-10-23)13-11-24/h6-9,15,19-20H,5,10-14H2,1-4H3,(H,25,28)(H,26,29)/t19-,20-/m0/s1
InChIKeyHQMYRNSBMXHCEE-PMACEKPBSA-N
XLogP2.72
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 52.72
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate (CID 21144646) is ethyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)[C@@H](NC(C)=O)C(C)C.
What is the InChIKey of ethyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate?
The InChIKey is HQMYRNSBMXHCEE-PMACEKPBSA-N. The full InChI is InChI=1S/C22H33Cl2N3O4/c1-5-31-22(30)19(26-21(29)20(15(2)3)25-16(4)28)14-17-6-8-18(9-7-17)27(12-10-23)13-11-24/h6-9,15,19-20H,5,10-14H2,1-4H3,(H,25,28)(H,26,29)/t19-,20-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate?
ethyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate has a molecular weight of 474.43 g/mol, XLogP of 2.72, 13 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-methylbutanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate is sourced from PubChem (CID 21144646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).