[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium

C13H20N3O2S+ — CID 8594729

IUPAC[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCSc1ccc(C[NH+](C)[C@@H](C)C(=O)NC(N)=O)cc1
InChIInChI=1S/C13H19N3O2S/c1-9(12(17)15-13(14)18)16(2)8-10-4-6-11(19-3)7-5-10/h4-7,9H,8H2,1-3H3,(H3,14,15,17,18)/p+1/t9-/m0/s1
InChIKeySORVSXNUQATCDP-VIFPVBQESA-O
MW282.39 g/mol
LogP0.01
Rot. Bonds5

About [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium (PubChem CID 8594729) has the molecular formula C13H20N3O2S+ and a molecular weight of 282.39 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
PubChem CID8594729
Molecular FormulaC13H20N3O2S+
Molecular Weight282.39 g/mol
Exact Mass282.13
IUPAC Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCSc1ccc(C[NH+](C)[C@@H](C)C(=O)NC(N)=O)cc1
InChIInChI=1S/C13H19N3O2S/c1-9(12(17)15-13(14)18)16(2)8-10-4-6-11(19-3)7-5-10/h4-7,9H,8H2,1-3H3,(H3,14,15,17,18)/p+1/t9-/m0/s1
InChIKeySORVSXNUQATCDP-VIFPVBQESA-O
XLogP0.01
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium with MolForge

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Related Compounds

[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8594713
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9199201
[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9043338
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[(2-methylphenyl)methyl]azanium
CID 8790839
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9198880
N-carbamoyl-2-(4-methylsulfanylanilino)propanamide
CID 43086461
(2-amino-2-oxoethyl)-[(4-methylsulfanylphenyl)methyl]-propan-2-ylazanium
CID 8559628
(4-bromophenyl)methyl-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
CID 9039859
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-methylazanium
CID 8694030
(4-bromophenyl)methyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium
CID 8539666
[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8595346
[2-(ethoxycarbonylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9198856

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium (CID 8594729) is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The canonical SMILES for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium is CSc1ccc(C[NH+](C)[C@@H](C)C(=O)NC(N)=O)cc1.
What is the InChIKey of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The InChIKey is SORVSXNUQATCDP-VIFPVBQESA-O. The full InChI is InChI=1S/C13H19N3O2S/c1-9(12(17)15-13(14)18)16(2)8-10-4-6-11(19-3)7-5-10/h4-7,9H,8H2,1-3H3,(H3,14,15,17,18)/p+1/t9-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium has a molecular weight of 282.39 g/mol, XLogP of 0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium is sourced from PubChem (CID 8594729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).