methyl 3-[2-[[(2S)-5-amino-2-(1-benzofuran-2-carbonylamino)pentanoyl]amino]phenyl]propanoate

C24H27N3O5 — CID 91261098

IUPACmethyl 3-[2-[[(2S)-5-amino-2-(1-benzofuran-2-carbonylamino)pentanoyl]amino]phenyl]propanoate
SMILESCOC(=O)CCc1ccccc1NC(=O)[C@H](CCCN)NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C24H27N3O5/c1-31-22(28)13-12-16-7-2-4-9-18(16)26-23(29)19(10-6-14-25)27-24(30)21-15-17-8-3-5-11-20(17)32-21/h2-5,7-9,11,15,19H,6,10,12-14,25H2,1H3,(H,26,29)(H,27,30)/t19-/m0/s1
InChIKeyBHWFAQOARZWYHM-IBGZPJMESA-N
MW437.50 g/mol
LogP3.01
Rot. Bonds10

About methyl 3-[2-[[(2S)-5-amino-2-(1-benzofuran-2-carbonylamino)pentanoyl]amino]phenyl]propanoate

methyl 3-[2-[[(2S)-5-amino-2-(1-benzofuran-2-carbonylamino)pentanoyl]amino]phenyl]propanoate (PubChem CID 91261098) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is methyl 3-[2-[[(2S)-5-amino-2-(1-benzofuran-2-carbonylamino)pentanoyl]amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[[(2S)-5-amino-2-(1-benzofuran-2-carbonylamino)pentanoyl]amino]phenyl]propanoate
PubChem CID91261098
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Namemethyl 3-[2-[[(2S)-5-amino-2-(1-benzofuran-2-carbonylamino)pentanoyl]amino]phenyl]propanoate
SMILESCOC(=O)CCc1ccccc1NC(=O)[C@H](CCCN)NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C24H27N3O5/c1-31-22(28)13-12-16-7-2-4-9-18(16)26-23(29)19(10-6-14-25)27-24(30)21-15-17-8-3-5-11-20(17)32-21/h2-5,7-9,11,15,19H,6,10,12-14,25H2,1H3,(H,26,29)(H,27,30)/t19-/m0/s1
InChIKeyBHWFAQOARZWYHM-IBGZPJMESA-N
XLogP3.01
TPSA123.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[(2S)-5-amino-2-(1-benzofuran-2-carbonylamino)pentanoyl]amino]phenyl]propanoate?
The IUPAC name of methyl 3-[2-[[(2S)-5-amino-2-(1-benzofuran-2-carbonylamino)pentanoyl]amino]phenyl]propanoate (CID 91261098) is methyl 3-[2-[[(2S)-5-amino-2-(1-benzofuran-2-carbonylamino)pentanoyl]amino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-[[(2S)-5-amino-2-(1-benzofuran-2-carbonylamino)pentanoyl]amino]phenyl]propanoate?
The canonical SMILES for methyl 3-[2-[[(2S)-5-amino-2-(1-benzofuran-2-carbonylamino)pentanoyl]amino]phenyl]propanoate is COC(=O)CCc1ccccc1NC(=O)[C@H](CCCN)NC(=O)c1cc2ccccc2o1.
What is the InChIKey of methyl 3-[2-[[(2S)-5-amino-2-(1-benzofuran-2-carbonylamino)pentanoyl]amino]phenyl]propanoate?
The InChIKey is BHWFAQOARZWYHM-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27N3O5/c1-31-22(28)13-12-16-7-2-4-9-18(16)26-23(29)19(10-6-14-25)27-24(30)21-15-17-8-3-5-11-20(17)32-21/h2-5,7-9,11,15,19H,6,10,12-14,25H2,1H3,(H,26,29)(H,27,30)/t19-/m0/s1.
What are the key properties of methyl 3-[2-[[(2S)-5-amino-2-(1-benzofuran-2-carbonylamino)pentanoyl]amino]phenyl]propanoate?
methyl 3-[2-[[(2S)-5-amino-2-(1-benzofuran-2-carbonylamino)pentanoyl]amino]phenyl]propanoate has a molecular weight of 437.50 g/mol, XLogP of 3.01, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[(2S)-5-amino-2-(1-benzofuran-2-carbonylamino)pentanoyl]amino]phenyl]propanoate is sourced from PubChem (CID 91261098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).