2-amino-4-[bis(thiophen-2-ylmethyl)amino]butanoic acid

C14H18N2O2S2 — CID 170716918

IUPAC2-amino-4-[bis(thiophen-2-ylmethyl)amino]butanoic acid
SMILESNC(CCN(Cc1cccs1)Cc1cccs1)C(=O)O
InChIInChI=1S/C14H18N2O2S2/c15-13(14(17)18)5-6-16(9-11-3-1-7-19-11)10-12-4-2-8-20-12/h1-4,7-8,13H,5-6,9-10,15H2,(H,17,18)
InChIKeyNCTIPOVZDLZEEK-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.61
Rot. Bonds8

About 2-amino-4-[bis(thiophen-2-ylmethyl)amino]butanoic acid

2-amino-4-[bis(thiophen-2-ylmethyl)amino]butanoic acid (PubChem CID 170716918) has the molecular formula C14H18N2O2S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 2-amino-4-[bis(thiophen-2-ylmethyl)amino]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[bis(thiophen-2-ylmethyl)amino]butanoic acid
PubChem CID170716918
Molecular FormulaC14H18N2O2S2
Molecular Weight310.44 g/mol
Exact Mass310.08
IUPAC Name2-amino-4-[bis(thiophen-2-ylmethyl)amino]butanoic acid
SMILESNC(CCN(Cc1cccs1)Cc1cccs1)C(=O)O
InChIInChI=1S/C14H18N2O2S2/c15-13(14(17)18)5-6-16(9-11-3-1-7-19-11)10-12-4-2-8-20-12/h1-4,7-8,13H,5-6,9-10,15H2,(H,17,18)
InChIKeyNCTIPOVZDLZEEK-UHFFFAOYSA-N
XLogP2.61
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-(thiophen-2-ylmethylsulfanyl)propanoic acid
CID 36690947
2-amino-4-[bis(pyridin-2-ylmethyl)amino]butanoic acid
CID 170716889
2-[2-(dimethylamino)ethyl-(thiophen-2-ylmethyl)amino]acetic acid
CID 107425908
(2S)-2-amino-N,N-bis(thiophen-2-ylmethyl)butanamide;hydrochloride
CID 119271767
(2R)-2-amino-N,3-dimethyl-N-(thiophen-2-ylmethyl)butanamide
CID 79011600
2-[carboxymethyl(2-thiophen-2-ylethyl)amino]acetic acid
CID 63775158
(2S)-2-amino-N,N-bis(thiophen-2-ylmethyl)propanamide;hydrochloride
CID 119271759
2-[methyl(2-thiophen-2-ylethyl)amino]propanoic acid
CID 63773850
2-[pentyl(thiophen-2-ylmethyl)amino]acetic acid
CID 175704817
2-amino-3-methyl-N-propan-2-yl-N-(thiophen-2-ylmethyl)butanamide
CID 54946987
(2R)-2-amino-4-methyl-N,N-bis(thiophen-2-ylmethyl)pentanamide
CID 104903015
(2R)-2-amino-N-methyl-4-methylsulfanyl-N-(thiophen-2-ylmethyl)butanamide
CID 104906974

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[bis(thiophen-2-ylmethyl)amino]butanoic acid?
The IUPAC name of 2-amino-4-[bis(thiophen-2-ylmethyl)amino]butanoic acid (CID 170716918) is 2-amino-4-[bis(thiophen-2-ylmethyl)amino]butanoic acid.
What is the SMILES notation for 2-amino-4-[bis(thiophen-2-ylmethyl)amino]butanoic acid?
The canonical SMILES for 2-amino-4-[bis(thiophen-2-ylmethyl)amino]butanoic acid is NC(CCN(Cc1cccs1)Cc1cccs1)C(=O)O.
What is the InChIKey of 2-amino-4-[bis(thiophen-2-ylmethyl)amino]butanoic acid?
The InChIKey is NCTIPOVZDLZEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S2/c15-13(14(17)18)5-6-16(9-11-3-1-7-19-11)10-12-4-2-8-20-12/h1-4,7-8,13H,5-6,9-10,15H2,(H,17,18).
What are the key properties of 2-amino-4-[bis(thiophen-2-ylmethyl)amino]butanoic acid?
2-amino-4-[bis(thiophen-2-ylmethyl)amino]butanoic acid has a molecular weight of 310.44 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[bis(thiophen-2-ylmethyl)amino]butanoic acid is sourced from PubChem (CID 170716918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).