[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate

C21H32N2O5S — CID 7978309

IUPAC[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
SMILESCc1cc(C)c(S(=O)(=O)NCCC(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)c(C)c1
InChIInChI=1S/C21H32N2O5S/c1-14-11-16(3)21(17(4)12-14)29(26,27)22-10-9-20(25)28-13-19(24)23-18-8-6-5-7-15(18)2/h11-12,15,18,22H,5-10,13H2,1-4H3,(H,23,24)/t15-,18-/m0/s1
InChIKeyAJDCKDKVDQYSOT-YJBOKZPZSA-N
MW424.56 g/mol
LogP2.52
Rot. Bonds8

About [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate (PubChem CID 7978309) has the molecular formula C21H32N2O5S and a molecular weight of 424.56 g/mol. Its IUPAC name is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
PubChem CID7978309
Molecular FormulaC21H32N2O5S
Molecular Weight424.56 g/mol
Exact Mass424.20
IUPAC Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
SMILESCc1cc(C)c(S(=O)(=O)NCCC(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)c(C)c1
InChIInChI=1S/C21H32N2O5S/c1-14-11-16(3)21(17(4)12-14)29(26,27)22-10-9-20(25)28-13-19(24)23-18-8-6-5-7-15(18)2/h11-12,15,18,22H,5-10,13H2,1-4H3,(H,23,24)/t15-,18-/m0/s1
InChIKeyAJDCKDKVDQYSOT-YJBOKZPZSA-N
XLogP2.52
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate with MolForge

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Related Compounds

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602500
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
CID 46791952
N-[(1R,2R)-2-methylcyclohexyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 9404813
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 7978287
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 2520243
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7148036
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 7840542
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3,5-dimethoxyphenyl)propanoate
CID 11926303
phenacyl 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 7978357
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2583546
[2-(cyclooctylamino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 18283671
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 2600429

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate (CID 7978309) is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate is Cc1cc(C)c(S(=O)(=O)NCCC(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)c(C)c1.
What is the InChIKey of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
The InChIKey is AJDCKDKVDQYSOT-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H32N2O5S/c1-14-11-16(3)21(17(4)12-14)29(26,27)22-10-9-20(25)28-13-19(24)23-18-8-6-5-7-15(18)2/h11-12,15,18,22H,5-10,13H2,1-4H3,(H,23,24)/t15-,18-/m0/s1.
What are the key properties of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate has a molecular weight of 424.56 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 7978309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).