(3R)-3-hydroxy-4-oxo-4-[[(1S)-1-thiophen-2-ylethyl]amino]butanoic acid

C10H13NO4S — CID 139705392

IUPAC(3R)-3-hydroxy-4-oxo-4-[[(1S)-1-thiophen-2-ylethyl]amino]butanoic acid
SMILESC[C@H](NC(=O)[C@H](O)CC(=O)O)c1cccs1
InChIInChI=1S/C10H13NO4S/c1-6(8-3-2-4-16-8)11-10(15)7(12)5-9(13)14/h2-4,6-7,12H,5H2,1H3,(H,11,15)(H,13,14)/t6-,7+/m0/s1
InChIKeySTSJLWACHLAHNX-NKWVEPMBSA-N
MW243.28 g/mol
LogP0.76
Rot. Bonds5

About (3R)-3-hydroxy-4-oxo-4-[[(1S)-1-thiophen-2-ylethyl]amino]butanoic acid

(3R)-3-hydroxy-4-oxo-4-[[(1S)-1-thiophen-2-ylethyl]amino]butanoic acid (PubChem CID 139705392) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is (3R)-3-hydroxy-4-oxo-4-[[(1S)-1-thiophen-2-ylethyl]amino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-hydroxy-4-oxo-4-[[(1S)-1-thiophen-2-ylethyl]amino]butanoic acid
PubChem CID139705392
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name(3R)-3-hydroxy-4-oxo-4-[[(1S)-1-thiophen-2-ylethyl]amino]butanoic acid
SMILESC[C@H](NC(=O)[C@H](O)CC(=O)O)c1cccs1
InChIInChI=1S/C10H13NO4S/c1-6(8-3-2-4-16-8)11-10(15)7(12)5-9(13)14/h2-4,6-7,12H,5H2,1H3,(H,11,15)(H,13,14)/t6-,7+/m0/s1
InChIKeySTSJLWACHLAHNX-NKWVEPMBSA-N
XLogP0.76
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-4-oxo-4-[[(1S)-1-thiophen-2-ylethyl]amino]butanoic acid?
The IUPAC name of (3R)-3-hydroxy-4-oxo-4-[[(1S)-1-thiophen-2-ylethyl]amino]butanoic acid (CID 139705392) is (3R)-3-hydroxy-4-oxo-4-[[(1S)-1-thiophen-2-ylethyl]amino]butanoic acid.
What is the SMILES notation for (3R)-3-hydroxy-4-oxo-4-[[(1S)-1-thiophen-2-ylethyl]amino]butanoic acid?
The canonical SMILES for (3R)-3-hydroxy-4-oxo-4-[[(1S)-1-thiophen-2-ylethyl]amino]butanoic acid is C[C@H](NC(=O)[C@H](O)CC(=O)O)c1cccs1.
What is the InChIKey of (3R)-3-hydroxy-4-oxo-4-[[(1S)-1-thiophen-2-ylethyl]amino]butanoic acid?
The InChIKey is STSJLWACHLAHNX-NKWVEPMBSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-6(8-3-2-4-16-8)11-10(15)7(12)5-9(13)14/h2-4,6-7,12H,5H2,1H3,(H,11,15)(H,13,14)/t6-,7+/m0/s1.
What are the key properties of (3R)-3-hydroxy-4-oxo-4-[[(1S)-1-thiophen-2-ylethyl]amino]butanoic acid?
(3R)-3-hydroxy-4-oxo-4-[[(1S)-1-thiophen-2-ylethyl]amino]butanoic acid has a molecular weight of 243.28 g/mol, XLogP of 0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-4-oxo-4-[[(1S)-1-thiophen-2-ylethyl]amino]butanoic acid is sourced from PubChem (CID 139705392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).