2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-2-thiophen-2-ylacetic acid

C14H22N2O3S — CID 115284697

IUPAC2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-2-thiophen-2-ylacetic acid
SMILESCC(C)C[C@H](CN)CC(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C14H22N2O3S/c1-9(2)6-10(8-15)7-12(17)16-13(14(18)19)11-4-3-5-20-11/h3-5,9-10,13H,6-8,15H2,1-2H3,(H,16,17)(H,18,19)/t10-,13?/m0/s1
InChIKeyALHLFOWYPUZBPW-NKUHCKNESA-N
MW298.41 g/mol
LogP2.00
Rot. Bonds8

About 2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-2-thiophen-2-ylacetic acid

2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-2-thiophen-2-ylacetic acid (PubChem CID 115284697) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-2-thiophen-2-ylacetic acid
PubChem CID115284697
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-2-thiophen-2-ylacetic acid
SMILESCC(C)C[C@H](CN)CC(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C14H22N2O3S/c1-9(2)6-10(8-15)7-12(17)16-13(14(18)19)11-4-3-5-20-11/h3-5,9-10,13H,6-8,15H2,1-2H3,(H,16,17)(H,18,19)/t10-,13?/m0/s1
InChIKeyALHLFOWYPUZBPW-NKUHCKNESA-N
XLogP2.00
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-thiophen-2-ylacetic acid
CID 113278774
2-(4-aminobutanoylamino)-2-thiophen-2-ylacetic acid
CID 115284784
3-(aminomethyl)-N-(1-thiophen-2-ylpropyl)pentanamide
CID 81086681
2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-2-thiophen-2-ylacetic acid
CID 82964540
2-[[(2R)-2-aminobutanoyl]amino]-2-thiophen-2-ylacetic acid
CID 115284834
2-(3-methylsulfonylpropanoylamino)-2-thiophen-2-ylacetic acid
CID 115283854
2-(5-methylhexan-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285557
2-[(3-amino-2-methylbutanoyl)amino]-2-thiophen-2-ylacetic acid
CID 113416393
2-(ethoxycarbonylamino)-2-thiophen-2-ylacetic acid
CID 115284231
2-acetamido-2-thiophen-2-ylacetic acid;methane
CID 21485358
2-(heptanoylamino)-2-thiophen-2-ylacetic acid
CID 115283757
2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-2-thiophen-2-ylacetic acid
CID 112602340

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-2-thiophen-2-ylacetic acid (CID 115284697) is 2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-2-thiophen-2-ylacetic acid is CC(C)C[C@H](CN)CC(=O)NC(C(=O)O)c1cccs1.
What is the InChIKey of 2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-2-thiophen-2-ylacetic acid?
The InChIKey is ALHLFOWYPUZBPW-NKUHCKNESA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-9(2)6-10(8-15)7-12(17)16-13(14(18)19)11-4-3-5-20-11/h3-5,9-10,13H,6-8,15H2,1-2H3,(H,16,17)(H,18,19)/t10-,13?/m0/s1.
What are the key properties of 2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-2-thiophen-2-ylacetic acid?
2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-2-thiophen-2-ylacetic acid has a molecular weight of 298.41 g/mol, XLogP of 2.00, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 115284697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).