propan-2-yl (3S)-3-(2-chlorophenyl)-3-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]propanoate

C21H22ClNO4 — CID 30207887

IUPACpropan-2-yl (3S)-3-(2-chlorophenyl)-3-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]propanoate
SMILESCC(C)OC(=O)C[C@H](NC(=O)[C@@H]1Cc2ccccc2O1)c1ccccc1Cl
InChIInChI=1S/C21H22ClNO4/c1-13(2)26-20(24)12-17(15-8-4-5-9-16(15)22)23-21(25)19-11-14-7-3-6-10-18(14)27-19/h3-10,13,17,19H,11-12H2,1-2H3,(H,23,25)/t17-,19-/m0/s1
InChIKeyYYRHXVMNNDPDIE-HKUYNNGSSA-N
MW387.86 g/mol
LogP3.84
Rot. Bonds6

About propan-2-yl (3S)-3-(2-chlorophenyl)-3-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]propanoate

propan-2-yl (3S)-3-(2-chlorophenyl)-3-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]propanoate (PubChem CID 30207887) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is propan-2-yl (3S)-3-(2-chlorophenyl)-3-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (3S)-3-(2-chlorophenyl)-3-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]propanoate
PubChem CID30207887
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC Namepropan-2-yl (3S)-3-(2-chlorophenyl)-3-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]propanoate
SMILESCC(C)OC(=O)C[C@H](NC(=O)[C@@H]1Cc2ccccc2O1)c1ccccc1Cl
InChIInChI=1S/C21H22ClNO4/c1-13(2)26-20(24)12-17(15-8-4-5-9-16(15)22)23-21(25)19-11-14-7-3-6-10-18(14)27-19/h3-10,13,17,19H,11-12H2,1-2H3,(H,23,25)/t17-,19-/m0/s1
InChIKeyYYRHXVMNNDPDIE-HKUYNNGSSA-N
XLogP3.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-3-(2-chlorophenyl)-3-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]propanoate?
The IUPAC name of propan-2-yl (3S)-3-(2-chlorophenyl)-3-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]propanoate (CID 30207887) is propan-2-yl (3S)-3-(2-chlorophenyl)-3-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]propanoate.
What is the SMILES notation for propan-2-yl (3S)-3-(2-chlorophenyl)-3-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]propanoate?
The canonical SMILES for propan-2-yl (3S)-3-(2-chlorophenyl)-3-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]propanoate is CC(C)OC(=O)C[C@H](NC(=O)[C@@H]1Cc2ccccc2O1)c1ccccc1Cl.
What is the InChIKey of propan-2-yl (3S)-3-(2-chlorophenyl)-3-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]propanoate?
The InChIKey is YYRHXVMNNDPDIE-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H22ClNO4/c1-13(2)26-20(24)12-17(15-8-4-5-9-16(15)22)23-21(25)19-11-14-7-3-6-10-18(14)27-19/h3-10,13,17,19H,11-12H2,1-2H3,(H,23,25)/t17-,19-/m0/s1.
What are the key properties of propan-2-yl (3S)-3-(2-chlorophenyl)-3-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]propanoate?
propan-2-yl (3S)-3-(2-chlorophenyl)-3-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]propanoate has a molecular weight of 387.86 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-3-(2-chlorophenyl)-3-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]propanoate is sourced from PubChem (CID 30207887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).