[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate

C19H29N3O6S — CID 2477906

IUPAC[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
SMILESCCNC(=O)NC(=O)[C@@H](C)OC(=O)[C@@H](C)NS(=O)(=O)c1c(C)c(C)cc(C)c1C
InChIInChI=1S/C19H29N3O6S/c1-8-20-19(25)21-17(23)15(7)28-18(24)14(6)22-29(26,27)16-12(4)10(2)9-11(3)13(16)5/h9,14-15,22H,8H2,1-7H3,(H2,20,21,23,25)/t14-,15-/m1/s1
InChIKeyNANJMNSIEQPQBU-HUUCEWRRSA-N
MW427.52 g/mol
LogP1.36
Rot. Bonds7

About [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate

[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate (PubChem CID 2477906) has the molecular formula C19H29N3O6S and a molecular weight of 427.52 g/mol. Its IUPAC name is [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
PubChem CID2477906
Molecular FormulaC19H29N3O6S
Molecular Weight427.52 g/mol
Exact Mass427.18
IUPAC Name[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
SMILESCCNC(=O)NC(=O)[C@@H](C)OC(=O)[C@@H](C)NS(=O)(=O)c1c(C)c(C)cc(C)c1C
InChIInChI=1S/C19H29N3O6S/c1-8-20-19(25)21-17(23)15(7)28-18(24)14(6)22-29(26,27)16-12(4)10(2)9-11(3)13(16)5/h9,14-15,22H,8H2,1-7H3,(H2,20,21,23,25)/t14-,15-/m1/s1
InChIKeyNANJMNSIEQPQBU-HUUCEWRRSA-N
XLogP1.36
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate?
The IUPAC name of [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate (CID 2477906) is [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate is CCNC(=O)NC(=O)[C@@H](C)OC(=O)[C@@H](C)NS(=O)(=O)c1c(C)c(C)cc(C)c1C.
What is the InChIKey of [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate?
The InChIKey is NANJMNSIEQPQBU-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H29N3O6S/c1-8-20-19(25)21-17(23)15(7)28-18(24)14(6)22-29(26,27)16-12(4)10(2)9-11(3)13(16)5/h9,14-15,22H,8H2,1-7H3,(H2,20,21,23,25)/t14-,15-/m1/s1.
What are the key properties of [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate?
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate has a molecular weight of 427.52 g/mol, XLogP of 1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 2477906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).