1-[5-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-2-nitrophenyl]ethanone

C13H18N2O4S — CID 124725743

IUPAC1-[5-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-2-nitrophenyl]ethanone
SMILESCS[C@H](CO)[C@H](C)Nc1ccc([N+](=O)[O-])c(C(C)=O)c1
InChIInChI=1S/C13H18N2O4S/c1-8(13(7-16)20-3)14-10-4-5-12(15(18)19)11(6-10)9(2)17/h4-6,8,13-14,16H,7H2,1-3H3/t8-,13+/m0/s1
InChIKeyBLKDTGSSUPXNDP-ISVAXAHUSA-N
MW298.36 g/mol
LogP2.32
Rot. Bonds7

About 1-[5-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-2-nitrophenyl]ethanone

1-[5-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-2-nitrophenyl]ethanone (PubChem CID 124725743) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 1-[5-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-2-nitrophenyl]ethanone
PubChem CID124725743
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name1-[5-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-2-nitrophenyl]ethanone
SMILESCS[C@H](CO)[C@H](C)Nc1ccc([N+](=O)[O-])c(C(C)=O)c1
InChIInChI=1S/C13H18N2O4S/c1-8(13(7-16)20-3)14-10-4-5-12(15(18)19)11(6-10)9(2)17/h4-6,8,13-14,16H,7H2,1-3H3/t8-,13+/m0/s1
InChIKeyBLKDTGSSUPXNDP-ISVAXAHUSA-N
XLogP2.32
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(6-methyl-5-nitro-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol
CID 103764733
5-(1-hydroxypropan-2-ylamino)-2-nitrobenzoic acid
CID 63265011
3-(5-methoxy-2-nitroanilino)-2-methylsulfanylbutan-1-ol
CID 103820027
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylbenzoic acid
CID 114152085
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-nitrobenzoic acid
CID 106161932
2-methylsulfanyl-3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol
CID 106163470
2-methylsulfanyl-3-[1-(2-nitrophenyl)ethylamino]butan-1-ol
CID 103717084
methyl 5-[[(2S)-1-hydroxybutan-2-yl]amino]-2-nitrobenzoate
CID 95587657
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzenesulfonamide
CID 106158902
2-methylsulfanyl-3-[(2-nitrophenyl)methylamino]butan-1-ol
CID 111440336
3-(2-iodo-4-nitroanilino)-2-methylsulfanylbutan-1-ol
CID 106158863
2-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol
CID 83012774

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-2-nitrophenyl]ethanone?
The IUPAC name of 1-[5-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-2-nitrophenyl]ethanone (CID 124725743) is 1-[5-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-2-nitrophenyl]ethanone is CS[C@H](CO)[C@H](C)Nc1ccc([N+](=O)[O-])c(C(C)=O)c1.
What is the InChIKey of 1-[5-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-2-nitrophenyl]ethanone?
The InChIKey is BLKDTGSSUPXNDP-ISVAXAHUSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-8(13(7-16)20-3)14-10-4-5-12(15(18)19)11(6-10)9(2)17/h4-6,8,13-14,16H,7H2,1-3H3/t8-,13+/m0/s1.
What are the key properties of 1-[5-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-2-nitrophenyl]ethanone?
1-[5-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-2-nitrophenyl]ethanone has a molecular weight of 298.36 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-2-nitrophenyl]ethanone is sourced from PubChem (CID 124725743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).