(2S)-2-amino-4-methylsulfanyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide;hydrochloride

C12H16ClN3O3S — CID 119281841

IUPAC(2S)-2-amino-4-methylsulfanyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1ccc2oc(=O)[nH]c2c1.Cl
InChIInChI=1S/C12H15N3O3S.ClH/c1-19-5-4-8(13)11(16)14-7-2-3-10-9(6-7)15-12(17)18-10;/h2-3,6,8H,4-5,13H2,1H3,(H,14,16)(H,15,17);1H/t8-;/m0./s1
InChIKeyBFTKQZHNHKPOSH-QRPNPIFTSA-N
MW317.80 g/mol
LogP1.56
Rot. Bonds5

About (2S)-2-amino-4-methylsulfanyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide;hydrochloride

(2S)-2-amino-4-methylsulfanyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide;hydrochloride (PubChem CID 119281841) has the molecular formula C12H16ClN3O3S and a molecular weight of 317.80 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide;hydrochloride
PubChem CID119281841
Molecular FormulaC12H16ClN3O3S
Molecular Weight317.80 g/mol
Exact Mass317.06
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1ccc2oc(=O)[nH]c2c1.Cl
InChIInChI=1S/C12H15N3O3S.ClH/c1-19-5-4-8(13)11(16)14-7-2-3-10-9(6-7)15-12(17)18-10;/h2-3,6,8H,4-5,13H2,1H3,(H,14,16)(H,15,17);1H/t8-;/m0./s1
InChIKeyBFTKQZHNHKPOSH-QRPNPIFTSA-N
XLogP1.56
TPSA101.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-N-(2-oxo-3H-1,3-benzoxazol-5-yl)propanamide
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CID 65225120
2-amino-3-methyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)pentanamide
CID 43710375
2-(hydroxymethyl)-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide
CID 115186381
2-amino-4-methylsulfanyl-N-naphthalen-2-ylbutanamide;hydrochloride
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(2S)-2-amino-N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-methylsulfanylbutanamide
CID 61148066
(2S)-2-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-methylsulfanylbutanamide;hydrochloride
CID 119273967
2-amino-4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid
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(2S)-2-amino-N-(2-oxo-3H-1,3-benzoxazol-5-yl)-2-phenylacetamide
CID 104897322
(2S)-2-amino-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119263179
(2R)-2-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-methylsulfanylbutanamide
CID 104907196
(2S)-2-amino-N-(4-fluoro-3-methylphenyl)-4-methylsulfanylbutanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide;hydrochloride (CID 119281841) is (2S)-2-amino-4-methylsulfanyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide;hydrochloride is CSCC[C@H](N)C(=O)Nc1ccc2oc(=O)[nH]c2c1.Cl.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide;hydrochloride?
The InChIKey is BFTKQZHNHKPOSH-QRPNPIFTSA-N. The full InChI is InChI=1S/C12H15N3O3S.ClH/c1-19-5-4-8(13)11(16)14-7-2-3-10-9(6-7)15-12(17)18-10;/h2-3,6,8H,4-5,13H2,1H3,(H,14,16)(H,15,17);1H/t8-;/m0./s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide;hydrochloride?
(2S)-2-amino-4-methylsulfanyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide;hydrochloride has a molecular weight of 317.80 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide;hydrochloride is sourced from PubChem (CID 119281841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).