benzyl 3-benzylsulfanyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoate

C28H30N2O5S — CID 4092030

IUPACbenzyl 3-benzylsulfanyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)NC(CSCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H30N2O5S/c1-21(29-28(33)35-18-23-13-7-3-8-14-23)26(31)30-25(20-36-19-24-15-9-4-10-16-24)27(32)34-17-22-11-5-2-6-12-22/h2-16,21,25H,17-20H2,1H3,(H,29,33)(H,30,31)
InChIKeyULROIICEMQPAKU-UHFFFAOYSA-N
MW506.62 g/mol
LogP4.46
Rot. Bonds12

About benzyl 3-benzylsulfanyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoate

benzyl 3-benzylsulfanyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoate (PubChem CID 4092030) has the molecular formula C28H30N2O5S and a molecular weight of 506.62 g/mol. Its IUPAC name is benzyl 3-benzylsulfanyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoate.

Molecular Properties

Compound Namebenzyl 3-benzylsulfanyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoate
PubChem CID4092030
Molecular FormulaC28H30N2O5S
Molecular Weight506.62 g/mol
Exact Mass506.19
IUPAC Namebenzyl 3-benzylsulfanyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)NC(CSCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H30N2O5S/c1-21(29-28(33)35-18-23-13-7-3-8-14-23)26(31)30-25(20-36-19-24-15-9-4-10-16-24)27(32)34-17-22-11-5-2-6-12-22/h2-16,21,25H,17-20H2,1H3,(H,29,33)(H,30,31)
InChIKeyULROIICEMQPAKU-UHFFFAOYSA-N
XLogP4.46
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-benzylsulfanyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoate?
The IUPAC name of benzyl 3-benzylsulfanyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoate (CID 4092030) is benzyl 3-benzylsulfanyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoate.
What is the SMILES notation for benzyl 3-benzylsulfanyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoate?
The canonical SMILES for benzyl 3-benzylsulfanyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoate is CC(NC(=O)OCc1ccccc1)C(=O)NC(CSCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-benzylsulfanyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoate?
The InChIKey is ULROIICEMQPAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5S/c1-21(29-28(33)35-18-23-13-7-3-8-14-23)26(31)30-25(20-36-19-24-15-9-4-10-16-24)27(32)34-17-22-11-5-2-6-12-22/h2-16,21,25H,17-20H2,1H3,(H,29,33)(H,30,31).
What are the key properties of benzyl 3-benzylsulfanyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoate?
benzyl 3-benzylsulfanyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoate has a molecular weight of 506.62 g/mol, XLogP of 4.46, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-benzylsulfanyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoate is sourced from PubChem (CID 4092030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).