(2S)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-hydroxybutanoic acid

C13H14N2O5S — CID 107822444

IUPAC(2S)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-hydroxybutanoic acid
SMILESO=C(CSc1nc2ccccc2o1)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C13H14N2O5S/c16-6-5-9(12(18)19)14-11(17)7-21-13-15-8-3-1-2-4-10(8)20-13/h1-4,9,16H,5-7H2,(H,14,17)(H,18,19)/t9-/m0/s1
InChIKeyPSAPAGJWWRMVSZ-VIFPVBQESA-N
MW310.33 g/mol
LogP0.87
Rot. Bonds7

About (2S)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-hydroxybutanoic acid

(2S)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-hydroxybutanoic acid (PubChem CID 107822444) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is (2S)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-hydroxybutanoic acid
PubChem CID107822444
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name(2S)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-hydroxybutanoic acid
SMILESO=C(CSc1nc2ccccc2o1)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C13H14N2O5S/c16-6-5-9(12(18)19)14-11(17)7-21-13-15-8-3-1-2-4-10(8)20-13/h1-4,9,16H,5-7H2,(H,14,17)(H,18,19)/t9-/m0/s1
InChIKeyPSAPAGJWWRMVSZ-VIFPVBQESA-N
XLogP0.87
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 79009461
2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide
CID 2693066
N-[1-(1-benzofuran-2-yl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
CID 46828655
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-hydroxypropyl)acetamide
CID 5128603
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 9006398
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-hydroxypentyl)acetamide
CID 107319253
4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 81064879
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-(2-methylphenyl)ethyl]acetamide
CID 51140242
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-phenylbenzohydrazide
CID 9471511
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[(2S)-butan-2-yl]carbamoyl]acetamide
CID 7756631
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103716324
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]acetamide
CID 9149659

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-hydroxybutanoic acid (CID 107822444) is (2S)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-hydroxybutanoic acid is O=C(CSc1nc2ccccc2o1)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-hydroxybutanoic acid?
The InChIKey is PSAPAGJWWRMVSZ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14N2O5S/c16-6-5-9(12(18)19)14-11(17)7-21-13-15-8-3-1-2-4-10(8)20-13/h1-4,9,16H,5-7H2,(H,14,17)(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-hydroxybutanoic acid?
(2S)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-hydroxybutanoic acid has a molecular weight of 310.33 g/mol, XLogP of 0.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107822444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).