(2S)-2-hydroxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid

C11H15NO4S — CID 107832922

IUPAC(2S)-2-hydroxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid
SMILESO=C(CCCc1cccs1)NC[C@H](O)C(=O)O
InChIInChI=1S/C11H15NO4S/c13-9(11(15)16)7-12-10(14)5-1-3-8-4-2-6-17-8/h2,4,6,9,13H,1,3,5,7H2,(H,12,14)(H,15,16)/t9-/m0/s1
InChIKeyBHOFDZPHDZGZRP-VIFPVBQESA-N
MW257.31 g/mol
LogP0.63
Rot. Bonds7

About (2S)-2-hydroxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid

(2S)-2-hydroxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid (PubChem CID 107832922) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid
PubChem CID107832922
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name(2S)-2-hydroxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid
SMILESO=C(CCCc1cccs1)NC[C@H](O)C(=O)O
InChIInChI=1S/C11H15NO4S/c13-9(11(15)16)7-12-10(14)5-1-3-8-4-2-6-17-8/h2,4,6,9,13H,1,3,5,7H2,(H,12,14)(H,15,16)/t9-/m0/s1
InChIKeyBHOFDZPHDZGZRP-VIFPVBQESA-N
XLogP0.63
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[(4-thiophen-2-ylbutanoylamino)methyl]butanoic acid
CID 65220323
N-(2,3-dihydroxypropyl)-4-thiophen-2-ylbutanamide
CID 66178126
2-methoxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid
CID 114144206
N-[2-(dimethylamino)-2-phenylethyl]-4-thiophen-2-ylbutanamide
CID 42886375
(2S)-2-hydroxy-3-(4-phenylbutanoylamino)propanoic acid
CID 114006473
(2S)-2-hydroxy-3-[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 107838915
2-phenyl-3-(3-thiophen-2-ylpropanoylamino)propanoic acid
CID 62884026
N-(2-hydroxy-2-methylpropyl)-4-thiophen-2-ylbutanamide
CID 65109989
N-(4-cyanobutyl)-4-thiophen-2-ylbutanamide
CID 63284935
N-(3-aminobutyl)-4-thiophen-2-ylbutanamide
CID 63253791
N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-thiophen-2-ylbutanamide
CID 111115545
N-hexyl-4-thiophen-2-ylbutanamide
CID 134055852

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid (CID 107832922) is (2S)-2-hydroxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid is O=C(CCCc1cccs1)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid?
The InChIKey is BHOFDZPHDZGZRP-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15NO4S/c13-9(11(15)16)7-12-10(14)5-1-3-8-4-2-6-17-8/h2,4,6,9,13H,1,3,5,7H2,(H,12,14)(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid?
(2S)-2-hydroxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid has a molecular weight of 257.31 g/mol, XLogP of 0.63, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-(4-thiophen-2-ylbutanoylamino)propanoic acid is sourced from PubChem (CID 107832922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).