3-hydroxy-4-(1-thiophen-2-ylpropan-2-ylamino)butanoic acid

C11H17NO3S — CID 103251853

IUPAC3-hydroxy-4-(1-thiophen-2-ylpropan-2-ylamino)butanoic acid
SMILESCC(Cc1cccs1)NCC(O)CC(=O)O
InChIInChI=1S/C11H17NO3S/c1-8(5-10-3-2-4-16-10)12-7-9(13)6-11(14)15/h2-4,8-9,12-13H,5-7H2,1H3,(H,14,15)
InChIKeyONMIEHSEXOLSSH-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.10
Rot. Bonds7

About 3-hydroxy-4-(1-thiophen-2-ylpropan-2-ylamino)butanoic acid

3-hydroxy-4-(1-thiophen-2-ylpropan-2-ylamino)butanoic acid (PubChem CID 103251853) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 3-hydroxy-4-(1-thiophen-2-ylpropan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(1-thiophen-2-ylpropan-2-ylamino)butanoic acid
PubChem CID103251853
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name3-hydroxy-4-(1-thiophen-2-ylpropan-2-ylamino)butanoic acid
SMILESCC(Cc1cccs1)NCC(O)CC(=O)O
InChIInChI=1S/C11H17NO3S/c1-8(5-10-3-2-4-16-10)12-7-9(13)6-11(14)15/h2-4,8-9,12-13H,5-7H2,1H3,(H,14,15)
InChIKeyONMIEHSEXOLSSH-UHFFFAOYSA-N
XLogP1.10
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(E,2S,3R)-1,3-dihydroxy-5-thiophen-2-ylpent-4-en-2-yl]hexanamide
CID 10613961
N-[(2R,3S)-3-amino-2-hydroxy-4-(thiophen-2-yl)butyl]-L-norvaline
CID 137350065
(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylpentanoic acid
CID 59989903
(2S)-3-hydroxy-2-(thiophen-2-ylmethylamino)propanoic acid
CID 122364769
(3R)-3-hydroxy-4-oxo-4-[[(1S)-1-thiophen-2-ylethyl]amino]butanoic acid
CID 139705392
(2S)-3-hydroxy-2-(2-thiophen-2-ylethylamino)propanoic acid
CID 140232779
2-Amino-3-hydroxybutanoic acid;1-(thiophen-2-ylmethyl)piperidine
CID 141818118
2-[(3R,7R)-2-hydroxy-3-(2-thiophen-2-ylethylamino)-4,7-dihydro-3H-oxaborepin-7-yl]acetic acid
CID 173770730
2-(2-Thiophen-2-ylethylamino)butan-1-ol
CID 13476298
3-Hydroxy-2-[(2-thiophen-2-ylacetyl)amino]propanoic acid
CID 16783654
3-Hydroxy-2-[(2-thiophen-2-ylacetyl)amino]butanoic acid
CID 16795149
3-Hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylpentanoic acid
CID 20763026

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(1-thiophen-2-ylpropan-2-ylamino)butanoic acid?
The IUPAC name of 3-hydroxy-4-(1-thiophen-2-ylpropan-2-ylamino)butanoic acid (CID 103251853) is 3-hydroxy-4-(1-thiophen-2-ylpropan-2-ylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-4-(1-thiophen-2-ylpropan-2-ylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-4-(1-thiophen-2-ylpropan-2-ylamino)butanoic acid is CC(Cc1cccs1)NCC(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-4-(1-thiophen-2-ylpropan-2-ylamino)butanoic acid?
The InChIKey is ONMIEHSEXOLSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-8(5-10-3-2-4-16-10)12-7-9(13)6-11(14)15/h2-4,8-9,12-13H,5-7H2,1H3,(H,14,15).
What are the key properties of 3-hydroxy-4-(1-thiophen-2-ylpropan-2-ylamino)butanoic acid?
3-hydroxy-4-(1-thiophen-2-ylpropan-2-ylamino)butanoic acid has a molecular weight of 243.33 g/mol, XLogP of 1.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(1-thiophen-2-ylpropan-2-ylamino)butanoic acid is sourced from PubChem (CID 103251853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).