(2S)-2-[[4-[(2-amino-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidin-5-yl)methylamino]benzoyl]amino]pentanedioic acid

C23H21N5O6S — CID 52914860

IUPAC(2S)-2-[[4-[(2-amino-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidin-5-yl)methylamino]benzoyl]amino]pentanedioic acid
SMILESNc1nc2sc3cccc(CNc4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)c3c2c(=O)[nH]1
InChIInChI=1S/C23H21N5O6S/c24-23-27-20(32)18-17-12(2-1-3-15(17)35-21(18)28-23)10-25-13-6-4-11(5-7-13)19(31)26-14(22(33)34)8-9-16(29)30/h1-7,14,25H,8-10H2,(H,26,31)(H,29,30)(H,33,34)(H3,24,27,28,32)/t14-/m0/s1
InChIKeyGLRZVZIDWYADTN-AWEZNQCLSA-N
MW495.52 g/mol
LogP2.38
Rot. Bonds9

About (2S)-2-[[4-[(2-amino-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidin-5-yl)methylamino]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidin-5-yl)methylamino]benzoyl]amino]pentanedioic acid (PubChem CID 52914860) has the molecular formula C23H21N5O6S and a molecular weight of 495.52 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidin-5-yl)methylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2-amino-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidin-5-yl)methylamino]benzoyl]amino]pentanedioic acid
PubChem CID52914860
Molecular FormulaC23H21N5O6S
Molecular Weight495.52 g/mol
Exact Mass495.12
IUPAC Name(2S)-2-[[4-[(2-amino-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidin-5-yl)methylamino]benzoyl]amino]pentanedioic acid
SMILESNc1nc2sc3cccc(CNc4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)c3c2c(=O)[nH]1
InChIInChI=1S/C23H21N5O6S/c24-23-27-20(32)18-17-12(2-1-3-15(17)35-21(18)28-23)10-25-13-6-4-11(5-7-13)19(31)26-14(22(33)34)8-9-16(29)30/h1-7,14,25H,8-10H2,(H,26,31)(H,29,30)(H,33,34)(H3,24,27,28,32)/t14-/m0/s1
InChIKeyGLRZVZIDWYADTN-AWEZNQCLSA-N
XLogP2.38
TPSA187.50 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.52
LogP ≤ 52.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidin-5-yl)methylamino]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidin-5-yl)methylamino]benzoyl]amino]pentanedioic acid (CID 52914860) is (2S)-2-[[4-[(2-amino-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidin-5-yl)methylamino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidin-5-yl)methylamino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidin-5-yl)methylamino]benzoyl]amino]pentanedioic acid is Nc1nc2sc3cccc(CNc4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)c3c2c(=O)[nH]1.
What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidin-5-yl)methylamino]benzoyl]amino]pentanedioic acid?
The InChIKey is GLRZVZIDWYADTN-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21N5O6S/c24-23-27-20(32)18-17-12(2-1-3-15(17)35-21(18)28-23)10-25-13-6-4-11(5-7-13)19(31)26-14(22(33)34)8-9-16(29)30/h1-7,14,25H,8-10H2,(H,26,31)(H,29,30)(H,33,34)(H3,24,27,28,32)/t14-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidin-5-yl)methylamino]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[(2-amino-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidin-5-yl)methylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 495.52 g/mol, XLogP of 2.38, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidin-5-yl)methylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 52914860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).