[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate

C16H24N2O7S — CID 8664626

IUPAC[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate
SMILESCC[C@H](C)NC(=O)COC(=O)CNS(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H24N2O7S/c1-5-11(2)18-15(19)10-25-16(20)9-17-26(21,22)12-6-7-13(23-3)14(8-12)24-4/h6-8,11,17H,5,9-10H2,1-4H3,(H,18,19)/t11-/m0/s1
InChIKeyNYPKAIGRJKAOJY-NSHDSACASA-N
MW388.44 g/mol
LogP0.44
Rot. Bonds10

About [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate

[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate (PubChem CID 8664626) has the molecular formula C16H24N2O7S and a molecular weight of 388.44 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate
PubChem CID8664626
Molecular FormulaC16H24N2O7S
Molecular Weight388.44 g/mol
Exact Mass388.13
IUPAC Name[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate
SMILESCC[C@H](C)NC(=O)COC(=O)CNS(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H24N2O7S/c1-5-11(2)18-15(19)10-25-16(20)9-17-26(21,22)12-6-7-13(23-3)14(8-12)24-4/h6-8,11,17H,5,9-10H2,1-4H3,(H,18,19)/t11-/m0/s1
InChIKeyNYPKAIGRJKAOJY-NSHDSACASA-N
XLogP0.44
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate with MolForge

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Related Compounds

[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570026
(2-anilino-2-oxoethyl) 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate
CID 8664557
methyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate
CID 3747735
N-(2-hydrazinyl-2-oxoethyl)-3,4-dimethoxybenzenesulfonamide
CID 126128860
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234482
N-[(2S)-1-aminopropan-2-yl]-3-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide
CID 120509148
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)acetate
CID 7847658
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(benzenesulfonamido)acetate
CID 8523115
5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-2-methoxybenzoic acid
CID 60812376
N-[(2S)-butan-2-yl]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 27235758
N-[(2R)-butan-2-yl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 2260081
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 55309127

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate?
The IUPAC name of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate (CID 8664626) is [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate is CC[C@H](C)NC(=O)COC(=O)CNS(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate?
The InChIKey is NYPKAIGRJKAOJY-NSHDSACASA-N. The full InChI is InChI=1S/C16H24N2O7S/c1-5-11(2)18-15(19)10-25-16(20)9-17-26(21,22)12-6-7-13(23-3)14(8-12)24-4/h6-8,11,17H,5,9-10H2,1-4H3,(H,18,19)/t11-/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate?
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate has a molecular weight of 388.44 g/mol, XLogP of 0.44, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate is sourced from PubChem (CID 8664626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).