[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate

C23H32N2O5S — CID 16565170

IUPAC[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
SMILESCC(C)CCCC(C)NC(=O)COC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C23H32N2O5S/c1-17(2)7-6-8-18(3)25-22(26)16-30-23(27)13-14-24-31(28,29)21-12-11-19-9-4-5-10-20(19)15-21/h4-5,9-12,15,17-18,24H,6-8,13-14,16H2,1-3H3,(H,25,26)
InChIKeyVXQRPFQXUBANIP-UHFFFAOYSA-N
MW448.59 g/mol
LogP3.38
Rot. Bonds12

About [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate

[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate (PubChem CID 16565170) has the molecular formula C23H32N2O5S and a molecular weight of 448.59 g/mol. Its IUPAC name is [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate.

Molecular Properties

Compound Name[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
PubChem CID16565170
Molecular FormulaC23H32N2O5S
Molecular Weight448.59 g/mol
Exact Mass448.20
IUPAC Name[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
SMILESCC(C)CCCC(C)NC(=O)COC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C23H32N2O5S/c1-17(2)7-6-8-18(3)25-22(26)16-30-23(27)13-14-24-31(28,29)21-12-11-19-9-4-5-10-20(19)15-21/h4-5,9-12,15,17-18,24H,6-8,13-14,16H2,1-3H3,(H,25,26)
InChIKeyVXQRPFQXUBANIP-UHFFFAOYSA-N
XLogP3.38
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methoxy-2-oxoethyl) 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 16624451
[2-(dimethylamino)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7806952
3-(naphthalen-2-ylsulfonylamino)-N-(4-phenylbutan-2-yl)propanamide
CID 46522158
[2-(cyclopentylamino)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414480
[(2R)-1-amino-1-oxopropan-2-yl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414439
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(naphthalen-2-ylsulfonylamino)acetate
CID 2499700
N-methyl-3-(naphthalen-2-ylsulfonylamino)propanamide
CID 47101384
benzyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414463
(2S)-2-[3-(naphthalen-2-ylsulfonylamino)propanoylamino]propanoic acid
CID 119238107
cyanomethyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414466
(4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 16577982
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 16556432

Frequently Asked Questions

What is the IUPAC name of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate?
The IUPAC name of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate (CID 16565170) is [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate.
What is the SMILES notation for [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate?
The canonical SMILES for [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate is CC(C)CCCC(C)NC(=O)COC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate?
The InChIKey is VXQRPFQXUBANIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O5S/c1-17(2)7-6-8-18(3)25-22(26)16-30-23(27)13-14-24-31(28,29)21-12-11-19-9-4-5-10-20(19)15-21/h4-5,9-12,15,17-18,24H,6-8,13-14,16H2,1-3H3,(H,25,26).
What are the key properties of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate?
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate has a molecular weight of 448.59 g/mol, XLogP of 3.38, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate is sourced from PubChem (CID 16565170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).