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

C24H31Cl2N3O3 — CID 10412877

IUPACethyl (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C24H31Cl2N3O3/c1-2-32-24(31)22(17-18-6-4-3-5-7-18)28-23(30)21(27)16-19-8-10-20(11-9-19)29(14-12-25)15-13-26/h3-11,21-22H,2,12-17,27H2,1H3,(H,28,30)/t21-,22-/m0/s1
InChIKeyYFWQVDHODRVPFE-VXKWHMMOSA-N
MW480.44 g/mol
LogP3.13
Rot. Bonds13

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

ethyl (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-phenylpropanoate (PubChem CID 10412877) has the molecular formula C24H31Cl2N3O3 and a molecular weight of 480.44 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-phenylpropanoate
PubChem CID10412877
Molecular FormulaC24H31Cl2N3O3
Molecular Weight480.44 g/mol
Exact Mass479.17
IUPAC Nameethyl (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C24H31Cl2N3O3/c1-2-32-24(31)22(17-18-6-4-3-5-7-18)28-23(30)21(27)16-19-8-10-20(11-9-19)29(14-12-25)15-13-26/h3-11,21-22H,2,12-17,27H2,1H3,(H,28,30)/t21-,22-/m0/s1
InChIKeyYFWQVDHODRVPFE-VXKWHMMOSA-N
XLogP3.13
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 53.13
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-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-phenylpropanoate (CID 10412877) is ethyl (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of ethyl (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-phenylpropanoate?
The InChIKey is YFWQVDHODRVPFE-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H31Cl2N3O3/c1-2-32-24(31)22(17-18-6-4-3-5-7-18)28-23(30)21(27)16-19-8-10-20(11-9-19)29(14-12-25)15-13-26/h3-11,21-22H,2,12-17,27H2,1H3,(H,28,30)/t21-,22-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-phenylpropanoate?
ethyl (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-phenylpropanoate has a molecular weight of 480.44 g/mol, XLogP of 3.13, 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-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 10412877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).