2,4-diamino-4-(3-methylthiophen-2-yl)butanoic acid

C9H14N2O2S — CID 116942752

IUPAC2,4-diamino-4-(3-methylthiophen-2-yl)butanoic acid
SMILESCc1ccsc1C(N)CC(N)C(=O)O
InChIInChI=1S/C9H14N2O2S/c1-5-2-3-14-8(5)6(10)4-7(11)9(12)13/h2-3,6-7H,4,10-11H2,1H3,(H,12,13)
InChIKeyZFKQQBYFEVVCBD-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.86
Rot. Bonds4

About 2,4-diamino-4-(3-methylthiophen-2-yl)butanoic acid

2,4-diamino-4-(3-methylthiophen-2-yl)butanoic acid (PubChem CID 116942752) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 2,4-diamino-4-(3-methylthiophen-2-yl)butanoic acid.

Molecular Properties

Compound Name2,4-diamino-4-(3-methylthiophen-2-yl)butanoic acid
PubChem CID116942752
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name2,4-diamino-4-(3-methylthiophen-2-yl)butanoic acid
SMILESCc1ccsc1C(N)CC(N)C(=O)O
InChIInChI=1S/C9H14N2O2S/c1-5-2-3-14-8(5)6(10)4-7(11)9(12)13/h2-3,6-7H,4,10-11H2,1H3,(H,12,13)
InChIKeyZFKQQBYFEVVCBD-UHFFFAOYSA-N
XLogP0.86
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(3-methylthiophen-2-yl)propanamide
CID 43147956
(1R)-3,3-difluoro-1-(3-methylthiophen-2-yl)propan-1-amine
CID 171313604
(1S)-3,3,3-trifluoro-1-(3-methylthiophen-2-yl)propan-1-amine
CID 103693064
2-(3-methylthiophen-2-yl)butanoic acid
CID 79991313
ethyl 2-amino-2-(3-methylthiophen-2-yl)acetate
CID 4654193
(3S)-3-amino-3-(3-methylthiophen-2-yl)propanenitrile;hydrochloride
CID 171259927
(1S)-1-(3-methylthiophen-2-yl)pentane-1,5-diamine
CID 171222710
(1S)-2-methylsulfonyl-1-(3-methylthiophen-2-yl)ethanamine
CID 130055070
(1S)-4-methyl-1-(3-methylthiophen-2-yl)pentan-1-amine;hydrochloride
CID 171222736
N'-methyl-1-(3-methylthiophen-2-yl)ethane-1,2-diamine
CID 116932549
2-[1-[2-amino-2-(3-methylthiophen-2-yl)ethyl]cyclopentyl]acetic acid
CID 55006968
3,4-dihydroxy-4-(3-methylthiophen-2-yl)butanoic acid
CID 171877069

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-4-(3-methylthiophen-2-yl)butanoic acid?
The IUPAC name of 2,4-diamino-4-(3-methylthiophen-2-yl)butanoic acid (CID 116942752) is 2,4-diamino-4-(3-methylthiophen-2-yl)butanoic acid.
What is the SMILES notation for 2,4-diamino-4-(3-methylthiophen-2-yl)butanoic acid?
The canonical SMILES for 2,4-diamino-4-(3-methylthiophen-2-yl)butanoic acid is Cc1ccsc1C(N)CC(N)C(=O)O.
What is the InChIKey of 2,4-diamino-4-(3-methylthiophen-2-yl)butanoic acid?
The InChIKey is ZFKQQBYFEVVCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-5-2-3-14-8(5)6(10)4-7(11)9(12)13/h2-3,6-7H,4,10-11H2,1H3,(H,12,13).
What are the key properties of 2,4-diamino-4-(3-methylthiophen-2-yl)butanoic acid?
2,4-diamino-4-(3-methylthiophen-2-yl)butanoic acid has a molecular weight of 214.29 g/mol, XLogP of 0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-4-(3-methylthiophen-2-yl)butanoic acid is sourced from PubChem (CID 116942752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).