methyl 5-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]thiophene-2-carboxylate

C22H28N2O5S — CID 155540900

IUPACmethyl 5-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)Cc2ccccc2)s1
InChIInChI=1S/C22H28N2O5S/c1-14(2)11-17(24-21(27)18-9-10-19(30-18)22(28)29-3)20(26)23-16(13-25)12-15-7-5-4-6-8-15/h4-10,14,16-17,25H,11-13H2,1-3H3,(H,23,26)(H,24,27)/t16-,17-/m0/s1
InChIKeyAGAQGMOFPNDWEP-IRXDYDNUSA-N
MW432.54 g/mol
LogP2.40
Rot. Bonds10

About methyl 5-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]thiophene-2-carboxylate

methyl 5-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]thiophene-2-carboxylate (PubChem CID 155540900) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is methyl 5-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]thiophene-2-carboxylate
PubChem CID155540900
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Namemethyl 5-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)Cc2ccccc2)s1
InChIInChI=1S/C22H28N2O5S/c1-14(2)11-17(24-21(27)18-9-10-19(30-18)22(28)29-3)20(26)23-16(13-25)12-15-7-5-4-6-8-15/h4-10,14,16-17,25H,11-13H2,1-3H3,(H,23,26)(H,24,27)/t16-,17-/m0/s1
InChIKeyAGAQGMOFPNDWEP-IRXDYDNUSA-N
XLogP2.40
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]thiophene-2-carboxylate (CID 155540900) is methyl 5-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]thiophene-2-carboxylate is COC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)Cc2ccccc2)s1.
What is the InChIKey of methyl 5-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]thiophene-2-carboxylate?
The InChIKey is AGAQGMOFPNDWEP-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-14(2)11-17(24-21(27)18-9-10-19(30-18)22(28)29-3)20(26)23-16(13-25)12-15-7-5-4-6-8-15/h4-10,14,16-17,25H,11-13H2,1-3H3,(H,23,26)(H,24,27)/t16-,17-/m0/s1.
What are the key properties of methyl 5-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]thiophene-2-carboxylate?
methyl 5-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]thiophene-2-carboxylate has a molecular weight of 432.54 g/mol, XLogP of 2.40, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 155540900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).