[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate

C15H20ClN3O6S — CID 8841878

IUPAC[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESCC(C)[C@H](OC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NC(N)=O
InChIInChI=1S/C15H20ClN3O6S/c1-8(2)12(13(20)18-15(17)22)25-14(21)9(3)19-26(23,24)11-6-4-10(16)5-7-11/h4-9,12,19H,1-3H3,(H3,17,18,20,22)/t9-,12-/m0/s1
InChIKeyAOHSBDYMIQIJDB-CABZTGNLSA-N
MW405.86 g/mol
LogP0.77
Rot. Bonds7

About [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate (PubChem CID 8841878) has the molecular formula C15H20ClN3O6S and a molecular weight of 405.86 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
PubChem CID8841878
Molecular FormulaC15H20ClN3O6S
Molecular Weight405.86 g/mol
Exact Mass405.08
IUPAC Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESCC(C)[C@H](OC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NC(N)=O
InChIInChI=1S/C15H20ClN3O6S/c1-8(2)12(13(20)18-15(17)22)25-14(21)9(3)19-26(23,24)11-6-4-10(16)5-7-11/h4-9,12,19H,1-3H3,(H3,17,18,20,22)/t9-,12-/m0/s1
InChIKeyAOHSBDYMIQIJDB-CABZTGNLSA-N
XLogP0.77
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7563884
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841956
N-(2-aminoethyl)-2-[(4-chlorophenyl)sulfonylamino]propanamide
CID 119383880
[1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565638
[2-(methylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841754
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841947
(2S)-2-[(4-chlorophenyl)sulfonylamino]-N-cycloheptylpropanamide
CID 51122843
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichlorobenzoate
CID 7873069
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7648874
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55927123
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate
CID 8844641
N-[1-[4-(1-aminoethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzenesulfonamide
CID 119519000

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
The IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate (CID 8841878) is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate is CC(C)[C@H](OC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NC(N)=O.
What is the InChIKey of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
The InChIKey is AOHSBDYMIQIJDB-CABZTGNLSA-N. The full InChI is InChI=1S/C15H20ClN3O6S/c1-8(2)12(13(20)18-15(17)22)25-14(21)9(3)19-26(23,24)11-6-4-10(16)5-7-11/h4-9,12,19H,1-3H3,(H3,17,18,20,22)/t9-,12-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate has a molecular weight of 405.86 g/mol, XLogP of 0.77, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 8841878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).