4-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-3-nitrobenzenesulfonic acid

C13H18N2O7S — CID 122421982

IUPAC4-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-3-nitrobenzenesulfonic acid
SMILESCC[C@H](C)[C@H](Nc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C13H18N2O7S/c1-4-8(2)12(13(16)22-3)14-10-6-5-9(23(19,20)21)7-11(10)15(17)18/h5-8,12,14H,4H2,1-3H3,(H,19,20,21)/t8-,12-/m0/s1
InChIKeyGMAAQXDGBVWNPH-UFBFGSQYSA-N
MW346.36 g/mol
LogP1.84
Rot. Bonds7

About 4-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-3-nitrobenzenesulfonic acid

4-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-3-nitrobenzenesulfonic acid (PubChem CID 122421982) has the molecular formula C13H18N2O7S and a molecular weight of 346.36 g/mol. Its IUPAC name is 4-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-3-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name4-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-3-nitrobenzenesulfonic acid
PubChem CID122421982
Molecular FormulaC13H18N2O7S
Molecular Weight346.36 g/mol
Exact Mass346.08
IUPAC Name4-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-3-nitrobenzenesulfonic acid
SMILESCC[C@H](C)[C@H](Nc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C13H18N2O7S/c1-4-8(2)12(13(16)22-3)14-10-6-5-9(23(19,20)21)7-11(10)15(17)18/h5-8,12,14H,4H2,1-3H3,(H,19,20,21)/t8-,12-/m0/s1
InChIKeyGMAAQXDGBVWNPH-UFBFGSQYSA-N
XLogP1.84
TPSA135.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-(2,4-dinitroanilino)-3-methylbutanoate
CID 22295077
(2S,3S)-2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitroanilino]-3-methylpentanoic acid
CID 120964597
3-nitro-4-propanoyloxybenzenesulfonic acid
CID 170621408
methyl (2S,3S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylpentanoate
CID 10452475
methyl (2S)-3-methyl-2-(2-nitroanilino)butanoate
CID 102338756
3-nitro-4-(nonadecylamino)benzenesulfonic acid
CID 86063844
N-butan-2-yl-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142187
2-nitro-N-pentan-3-yl-4-(trifluoromethylsulfonyl)aniline
CID 55346492
N,3-dimethyl-2-(4-methylsulfonyl-2-nitroanilino)butanamide
CID 133388157
methyl (2S,3R)-3-hydroxy-2-(2-nitroanilino)butanoate
CID 46848691
N-hexan-3-yl-4-methylsulfonyl-2-nitroaniline
CID 62045589
(2R)-2-(4-methylsulfonyl-2-nitroanilino)propanoic acid
CID 120964419

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-3-nitrobenzenesulfonic acid?
The IUPAC name of 4-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-3-nitrobenzenesulfonic acid (CID 122421982) is 4-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-3-nitrobenzenesulfonic acid.
What is the SMILES notation for 4-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-3-nitrobenzenesulfonic acid?
The canonical SMILES for 4-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-3-nitrobenzenesulfonic acid is CC[C@H](C)[C@H](Nc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-])C(=O)OC.
What is the InChIKey of 4-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-3-nitrobenzenesulfonic acid?
The InChIKey is GMAAQXDGBVWNPH-UFBFGSQYSA-N. The full InChI is InChI=1S/C13H18N2O7S/c1-4-8(2)12(13(16)22-3)14-10-6-5-9(23(19,20)21)7-11(10)15(17)18/h5-8,12,14H,4H2,1-3H3,(H,19,20,21)/t8-,12-/m0/s1.
What are the key properties of 4-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-3-nitrobenzenesulfonic acid?
4-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-3-nitrobenzenesulfonic acid has a molecular weight of 346.36 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-3-nitrobenzenesulfonic acid is sourced from PubChem (CID 122421982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).