(2R)-2-amino-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylsulfinyl]propanoic acid

C11H17N3O5S — CID 59922998

IUPAC(2R)-2-amino-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylsulfinyl]propanoic acid
SMILESN[C@@H](CS(=O)CC1CCCCc2noc(=O)n21)C(=O)O
InChIInChI=1S/C11H17N3O5S/c12-8(10(15)16)6-20(18)5-7-3-1-2-4-9-13-19-11(17)14(7)9/h7-8H,1-6,12H2,(H,15,16)/t7?,8-,20?/m0/s1
InChIKeyXZJZEZVYEMFDMI-GZWBXJSVSA-N
MW303.34 g/mol
LogP-0.74
Rot. Bonds5

About (2R)-2-amino-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylsulfinyl]propanoic acid

(2R)-2-amino-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylsulfinyl]propanoic acid (PubChem CID 59922998) has the molecular formula C11H17N3O5S and a molecular weight of 303.34 g/mol. Its IUPAC name is (2R)-2-amino-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylsulfinyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylsulfinyl]propanoic acid
PubChem CID59922998
Molecular FormulaC11H17N3O5S
Molecular Weight303.34 g/mol
Exact Mass303.09
IUPAC Name(2R)-2-amino-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylsulfinyl]propanoic acid
SMILESN[C@@H](CS(=O)CC1CCCCc2noc(=O)n21)C(=O)O
InChIInChI=1S/C11H17N3O5S/c12-8(10(15)16)6-20(18)5-7-3-1-2-4-9-13-19-11(17)14(7)9/h7-8H,1-6,12H2,(H,15,16)/t7?,8-,20?/m0/s1
InChIKeyXZJZEZVYEMFDMI-GZWBXJSVSA-N
XLogP-0.74
TPSA128.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-2-amino-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylsulfinyl]propanoic acid with MolForge

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Related Compounds

(E)-2-amino-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hex-4-enoic acid
CID 23500534
methyl 2-hydroxy-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoate
CID 22901421
5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methyl]-2,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 90919418
methyl 2-acetamido-4-oxo-5-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)pentanoate
CID 23500518
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoic acid
CID 23500553
ethane;N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)-N-prop-2-enylmethanesulfonamide
CID 91424748
2-amino-3-(1-methylpiperidin-2-yl)propanoic acid
CID 83668031
2-amino-3-[[5,10,15,20,25,30,44-heptakis[(2-amino-2-carboxyethyl)sulfinylmethyl]-45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,41,43-hexadecaoxanonacyclo[40.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexacontan-35-yl]methylsulfinyl]propanoic acid
CID 140884174
2-amino-3-[[(3Z,5Z)-10,11-dihydroxy-3,6-dimethyl-2,9-dioxabicyclo[5.2.2]undeca-3,5-dien-8-yl]methylsulfinyl]propanoic acid
CID 146636866
2-amino-3-(2-hydroxyethylsulfinyl)propanoic acid
CID 74324904
(2R)-2-amino-3-but-3-enylsulfinylpropanoic acid
CID 132934359
2-amino-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-7-yl)propanamide
CID 169193406

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylsulfinyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylsulfinyl]propanoic acid (CID 59922998) is (2R)-2-amino-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylsulfinyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylsulfinyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylsulfinyl]propanoic acid is N[C@@H](CS(=O)CC1CCCCc2noc(=O)n21)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylsulfinyl]propanoic acid?
The InChIKey is XZJZEZVYEMFDMI-GZWBXJSVSA-N. The full InChI is InChI=1S/C11H17N3O5S/c12-8(10(15)16)6-20(18)5-7-3-1-2-4-9-13-19-11(17)14(7)9/h7-8H,1-6,12H2,(H,15,16)/t7?,8-,20?/m0/s1.
What are the key properties of (2R)-2-amino-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylsulfinyl]propanoic acid?
(2R)-2-amino-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylsulfinyl]propanoic acid has a molecular weight of 303.34 g/mol, XLogP of -0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylsulfinyl]propanoic acid is sourced from PubChem (CID 59922998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).