2-(5-methylhexan-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid

C14H22N2O3S — CID 115285557

IUPAC2-(5-methylhexan-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid
SMILESCC(C)CCC(C)NC(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C14H22N2O3S/c1-9(2)6-7-10(3)15-14(19)16-12(13(17)18)11-5-4-8-20-11/h4-5,8-10,12H,6-7H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyVHHOGEWARUOURB-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.00
Rot. Bonds7

About 2-(5-methylhexan-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid

2-(5-methylhexan-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid (PubChem CID 115285557) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-(5-methylhexan-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-(5-methylhexan-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid
PubChem CID115285557
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name2-(5-methylhexan-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid
SMILESCC(C)CCC(C)NC(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C14H22N2O3S/c1-9(2)6-7-10(3)15-14(19)16-12(13(17)18)11-5-4-8-20-11/h4-5,8-10,12H,6-7H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyVHHOGEWARUOURB-UHFFFAOYSA-N
XLogP3.00
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-methylhexan-2-ylcarbamoylamino)-2-phenylacetic acid
CID 63927354
2-[2-(3-methylbutoxy)ethylcarbamoylamino]-2-thiophen-2-ylacetic acid
CID 115285451
2-(but-3-yn-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 114418385
2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid
CID 115285363
2-(dimethylaminocarbamoylamino)-2-thiophen-2-ylacetic acid
CID 54530029
2-acetamido-2-thiophen-2-ylacetic acid;methane
CID 21485358
2-(benzylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285112
(2R)-2-(oxamoylamino)-2-thiophen-2-ylacetic acid
CID 70554703
2-(pentylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 113278870
2-thiophen-2-yl-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)acetic acid
CID 115285428
1-(1-hydroxypropan-2-yl)-3-(3-methyl-1-thiophen-2-ylbutyl)urea
CID 110901056
2-(ethoxycarbonylamino)-2-thiophen-2-ylacetic acid
CID 115284231

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylhexan-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-(5-methylhexan-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid (CID 115285557) is 2-(5-methylhexan-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-(5-methylhexan-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-(5-methylhexan-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid is CC(C)CCC(C)NC(=O)NC(C(=O)O)c1cccs1.
What is the InChIKey of 2-(5-methylhexan-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid?
The InChIKey is VHHOGEWARUOURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-9(2)6-7-10(3)15-14(19)16-12(13(17)18)11-5-4-8-20-11/h4-5,8-10,12H,6-7H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-(5-methylhexan-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid?
2-(5-methylhexan-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid has a molecular weight of 298.41 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylhexan-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 115285557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).