(2S)-2-aminopentanedioic acid;1,3-benzothiazol-2-amine

C12H15N3O4S — CID 86760076

IUPAC(2S)-2-aminopentanedioic acid;1,3-benzothiazol-2-amine
SMILESN[C@@H](CCC(=O)O)C(=O)O.Nc1nc2ccccc2s1
InChIInChI=1S/C7H6N2S.C5H9NO4/c8-7-9-5-3-1-2-4-6(5)10-7;6-3(5(9)10)1-2-4(7)8/h1-4H,(H2,8,9);3H,1-2,6H2,(H,7,8)(H,9,10)/t;3-/m.0/s1
InChIKeyVYUUCNNLBBCKIY-HVDRVSQOSA-N
MW297.34 g/mol
LogP1.14
Rot. Bonds4

About (2S)-2-aminopentanedioic acid;1,3-benzothiazol-2-amine

(2S)-2-aminopentanedioic acid;1,3-benzothiazol-2-amine (PubChem CID 86760076) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is (2S)-2-aminopentanedioic acid;1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name(2S)-2-aminopentanedioic acid;1,3-benzothiazol-2-amine
PubChem CID86760076
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name(2S)-2-aminopentanedioic acid;1,3-benzothiazol-2-amine
SMILESN[C@@H](CCC(=O)O)C(=O)O.Nc1nc2ccccc2s1
InChIInChI=1S/C7H6N2S.C5H9NO4/c8-7-9-5-3-1-2-4-6(5)10-7;6-3(5(9)10)1-2-4(7)8/h1-4H,(H2,8,9);3H,1-2,6H2,(H,7,8)(H,9,10)/t;3-/m.0/s1
InChIKeyVYUUCNNLBBCKIY-HVDRVSQOSA-N
XLogP1.14
TPSA139.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

acetic acid;1,3-benzothiazol-2-amine
CID 172786962
2-amino-5-[2-(1,3-benzothiazol-2-yl)ethylamino]-5-oxopentanoic acid
CID 123251133
(2S)-2-aminopentanedioic acid;benzene
CID 161035359
(2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride
CID 155669952
bis(1,3-benzothiazol-2-amine);phosphoric acid
CID 175581696
2-amino-5-[2-(1,3-benzothiazol-2-yl)anilino]-5-oxopentanoic acid
CID 131973516
zinc;bis(1,3-benzothiazol-2-amine);diacetate
CID 139065802
(2S)-2-aminopentanedioic acid;2-hydroxy-2-phenylacetic acid
CID 70362572
2-(1,3-benzothiazol-2-ylsulfanyl)pentanedioic acid
CID 19427533
(2S)-2-aminopentanedioic acid;toluene
CID 67117620
(2S)-2-aminopentanedioic acid;anisole
CID 70447699
(2S)-2-amino-3-(1,3-benzothiazol-2-ylmethylsulfanyl)propanoic acid
CID 107773522

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopentanedioic acid;1,3-benzothiazol-2-amine?
The IUPAC name of (2S)-2-aminopentanedioic acid;1,3-benzothiazol-2-amine (CID 86760076) is (2S)-2-aminopentanedioic acid;1,3-benzothiazol-2-amine.
What is the SMILES notation for (2S)-2-aminopentanedioic acid;1,3-benzothiazol-2-amine?
The canonical SMILES for (2S)-2-aminopentanedioic acid;1,3-benzothiazol-2-amine is N[C@@H](CCC(=O)O)C(=O)O.Nc1nc2ccccc2s1.
What is the InChIKey of (2S)-2-aminopentanedioic acid;1,3-benzothiazol-2-amine?
The InChIKey is VYUUCNNLBBCKIY-HVDRVSQOSA-N. The full InChI is InChI=1S/C7H6N2S.C5H9NO4/c8-7-9-5-3-1-2-4-6(5)10-7;6-3(5(9)10)1-2-4(7)8/h1-4H,(H2,8,9);3H,1-2,6H2,(H,7,8)(H,9,10)/t;3-/m.0/s1.
What are the key properties of (2S)-2-aminopentanedioic acid;1,3-benzothiazol-2-amine?
(2S)-2-aminopentanedioic acid;1,3-benzothiazol-2-amine has a molecular weight of 297.34 g/mol, XLogP of 1.14, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopentanedioic acid;1,3-benzothiazol-2-amine is sourced from PubChem (CID 86760076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).