(2S)-3-[[methanesulfonamido(methylsulfanyl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C11H21N3O6S2 — CID 59640677

IUPAC(2S)-3-[[methanesulfonamido(methylsulfanyl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCS/C(=N\C[C@H](NC(=O)OC(C)(C)C)C(=O)O)NS(C)(=O)=O
InChIInChI=1S/C11H21N3O6S2/c1-11(2,3)20-10(17)13-7(8(15)16)6-12-9(21-4)14-22(5,18)19/h7H,6H2,1-5H3,(H,12,14)(H,13,17)(H,15,16)/t7-/m0/s1
InChIKeyWCZAWZLTSUTQLH-ZETCQYMHSA-N
MW355.44 g/mol
LogP0.23
Rot. Bonds5

About (2S)-3-[[methanesulfonamido(methylsulfanyl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[[methanesulfonamido(methylsulfanyl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 59640677) has the molecular formula C11H21N3O6S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is (2S)-3-[[methanesulfonamido(methylsulfanyl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[methanesulfonamido(methylsulfanyl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID59640677
Molecular FormulaC11H21N3O6S2
Molecular Weight355.44 g/mol
Exact Mass355.09
IUPAC Name(2S)-3-[[methanesulfonamido(methylsulfanyl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCS/C(=N\C[C@H](NC(=O)OC(C)(C)C)C(=O)O)NS(C)(=O)=O
InChIInChI=1S/C11H21N3O6S2/c1-11(2,3)20-10(17)13-7(8(15)16)6-12-9(21-4)14-22(5,18)19/h7H,6H2,1-5H3,(H,12,14)(H,13,17)(H,15,16)/t7-/m0/s1
InChIKeyWCZAWZLTSUTQLH-ZETCQYMHSA-N
XLogP0.23
TPSA134.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-3-[[methanesulfonamido(methylsulfanyl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

methanesulfonamide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid
CID 20622905
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfobutanoic acid
CID 167726879
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
3-fluorosulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 139806912
(2R)-6-(methanesulfonamido)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 146257383
2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
CID 3513171
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 7021114
3-[[(Z)-1-aminoethylideneamino]methylsulfonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11404512
3-[4-[(N-methyl-C-methylsulfanylcarbonimidoyl)carbamoyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 118138666
(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 13066457
(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[methanesulfonamido(methylsulfanyl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-[[methanesulfonamido(methylsulfanyl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 59640677) is (2S)-3-[[methanesulfonamido(methylsulfanyl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[[methanesulfonamido(methylsulfanyl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[[methanesulfonamido(methylsulfanyl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CS/C(=N\C[C@H](NC(=O)OC(C)(C)C)C(=O)O)NS(C)(=O)=O.
What is the InChIKey of (2S)-3-[[methanesulfonamido(methylsulfanyl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is WCZAWZLTSUTQLH-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H21N3O6S2/c1-11(2,3)20-10(17)13-7(8(15)16)6-12-9(21-4)14-22(5,18)19/h7H,6H2,1-5H3,(H,12,14)(H,13,17)(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-3-[[methanesulfonamido(methylsulfanyl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-[[methanesulfonamido(methylsulfanyl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 355.44 g/mol, XLogP of 0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[methanesulfonamido(methylsulfanyl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 59640677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).