2-[1-(aminomethyl)cyclohexyl]acetic acid;(2S)-2-(thiophen-3-ylamino)propanoic acid

C16H26N2O4S — CID 68538338

IUPAC2-[1-(aminomethyl)cyclohexyl]acetic acid;(2S)-2-(thiophen-3-ylamino)propanoic acid
SMILESC[C@H](Nc1ccsc1)C(=O)O.NCC1(CC(=O)O)CCCCC1
InChIInChI=1S/C9H17NO2.C7H9NO2S/c10-7-9(6-8(11)12)4-2-1-3-5-9;1-5(7(9)10)8-6-2-3-11-4-6/h1-7,10H2,(H,11,12);2-5,8H,1H3,(H,9,10)/t;5-/m.0/s1
InChIKeyZREIURJTCHXUBB-ZSCHJXSPSA-N
MW342.46 g/mol
LogP3.00
Rot. Bonds6

About 2-[1-(aminomethyl)cyclohexyl]acetic acid;(2S)-2-(thiophen-3-ylamino)propanoic acid

2-[1-(aminomethyl)cyclohexyl]acetic acid;(2S)-2-(thiophen-3-ylamino)propanoic acid (PubChem CID 68538338) has the molecular formula C16H26N2O4S and a molecular weight of 342.46 g/mol. Its IUPAC name is 2-[1-(aminomethyl)cyclohexyl]acetic acid;(2S)-2-(thiophen-3-ylamino)propanoic acid.

Molecular Properties

Compound Name2-[1-(aminomethyl)cyclohexyl]acetic acid;(2S)-2-(thiophen-3-ylamino)propanoic acid
PubChem CID68538338
Molecular FormulaC16H26N2O4S
Molecular Weight342.46 g/mol
Exact Mass342.16
IUPAC Name2-[1-(aminomethyl)cyclohexyl]acetic acid;(2S)-2-(thiophen-3-ylamino)propanoic acid
SMILESC[C@H](Nc1ccsc1)C(=O)O.NCC1(CC(=O)O)CCCCC1
InChIInChI=1S/C9H17NO2.C7H9NO2S/c10-7-9(6-8(11)12)4-2-1-3-5-9;1-5(7(9)10)8-6-2-3-11-4-6/h1-7,10H2,(H,11,12);2-5,8H,1H3,(H,9,10)/t;5-/m.0/s1
InChIKeyZREIURJTCHXUBB-ZSCHJXSPSA-N
XLogP3.00
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)cyclohexyl]acetic acid;(2S)-2-(thiophen-3-ylamino)propanoic acid?
The IUPAC name of 2-[1-(aminomethyl)cyclohexyl]acetic acid;(2S)-2-(thiophen-3-ylamino)propanoic acid (CID 68538338) is 2-[1-(aminomethyl)cyclohexyl]acetic acid;(2S)-2-(thiophen-3-ylamino)propanoic acid.
What is the SMILES notation for 2-[1-(aminomethyl)cyclohexyl]acetic acid;(2S)-2-(thiophen-3-ylamino)propanoic acid?
The canonical SMILES for 2-[1-(aminomethyl)cyclohexyl]acetic acid;(2S)-2-(thiophen-3-ylamino)propanoic acid is C[C@H](Nc1ccsc1)C(=O)O.NCC1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-(aminomethyl)cyclohexyl]acetic acid;(2S)-2-(thiophen-3-ylamino)propanoic acid?
The InChIKey is ZREIURJTCHXUBB-ZSCHJXSPSA-N. The full InChI is InChI=1S/C9H17NO2.C7H9NO2S/c10-7-9(6-8(11)12)4-2-1-3-5-9;1-5(7(9)10)8-6-2-3-11-4-6/h1-7,10H2,(H,11,12);2-5,8H,1H3,(H,9,10)/t;5-/m.0/s1.
What are the key properties of 2-[1-(aminomethyl)cyclohexyl]acetic acid;(2S)-2-(thiophen-3-ylamino)propanoic acid?
2-[1-(aminomethyl)cyclohexyl]acetic acid;(2S)-2-(thiophen-3-ylamino)propanoic acid has a molecular weight of 342.46 g/mol, XLogP of 3.00, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)cyclohexyl]acetic acid;(2S)-2-(thiophen-3-ylamino)propanoic acid is sourced from PubChem (CID 68538338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).