methyl (3S)-2-(benzylamino)-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate

C26H28N2O4 — CID 171343956

IUPACmethyl (3S)-2-(benzylamino)-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C(NCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H28N2O4/c1-31-25(29)24(27-18-21-13-7-3-8-14-21)23(17-20-11-5-2-6-12-20)28-26(30)32-19-22-15-9-4-10-16-22/h2-16,23-24,27H,17-19H2,1H3,(H,28,30)/t23-,24?/m0/s1
InChIKeyRIOYUYMVWPRVGZ-UXMRNZNESA-N
MW432.52 g/mol
LogP3.86
Rot. Bonds10

About methyl (3S)-2-(benzylamino)-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate

methyl (3S)-2-(benzylamino)-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate (PubChem CID 171343956) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is methyl (3S)-2-(benzylamino)-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (3S)-2-(benzylamino)-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
PubChem CID171343956
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Namemethyl (3S)-2-(benzylamino)-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C(NCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H28N2O4/c1-31-25(29)24(27-18-21-13-7-3-8-14-21)23(17-20-11-5-2-6-12-20)28-26(30)32-19-22-15-9-4-10-16-22/h2-16,23-24,27H,17-19H2,1H3,(H,28,30)/t23-,24?/m0/s1
InChIKeyRIOYUYMVWPRVGZ-UXMRNZNESA-N
XLogP3.86
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-(benzylamino)-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl (3S)-2-(benzylamino)-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate (CID 171343956) is methyl (3S)-2-(benzylamino)-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (3S)-2-(benzylamino)-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl (3S)-2-(benzylamino)-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate is COC(=O)C(NCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (3S)-2-(benzylamino)-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is RIOYUYMVWPRVGZ-UXMRNZNESA-N. The full InChI is InChI=1S/C26H28N2O4/c1-31-25(29)24(27-18-21-13-7-3-8-14-21)23(17-20-11-5-2-6-12-20)28-26(30)32-19-22-15-9-4-10-16-22/h2-16,23-24,27H,17-19H2,1H3,(H,28,30)/t23-,24?/m0/s1.
What are the key properties of methyl (3S)-2-(benzylamino)-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
methyl (3S)-2-(benzylamino)-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 432.52 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-(benzylamino)-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 171343956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).