(2R)-2-[(5-carbamoylpyrazine-2-carbonyl)-[(1R)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxypropanoic acid

C12H14N4O8 — CID 67436843

IUPAC(2R)-2-[(5-carbamoylpyrazine-2-carbonyl)-[(1R)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxypropanoic acid
SMILESNC(=O)c1cnc(C(=O)N([C@H](CO)C(=O)O)[C@H](CO)C(=O)O)cn1
InChIInChI=1S/C12H14N4O8/c13-9(19)5-1-15-6(2-14-5)10(20)16(7(3-17)11(21)22)8(4-18)12(23)24/h1-2,7-8,17-18H,3-4H2,(H2,13,19)(H,21,22)(H,23,24)/t7-,8-/m1/s1
InChIKeyIAZUZVNKZMCOES-HTQZYQBOSA-N
MW342.26 g/mol
LogP-3.09
Rot. Bonds8

About (2R)-2-[(5-carbamoylpyrazine-2-carbonyl)-[(1R)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxypropanoic acid

(2R)-2-[(5-carbamoylpyrazine-2-carbonyl)-[(1R)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxypropanoic acid (PubChem CID 67436843) has the molecular formula C12H14N4O8 and a molecular weight of 342.26 g/mol. Its IUPAC name is (2R)-2-[(5-carbamoylpyrazine-2-carbonyl)-[(1R)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5-carbamoylpyrazine-2-carbonyl)-[(1R)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxypropanoic acid
PubChem CID67436843
Molecular FormulaC12H14N4O8
Molecular Weight342.26 g/mol
Exact Mass342.08
IUPAC Name(2R)-2-[(5-carbamoylpyrazine-2-carbonyl)-[(1R)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxypropanoic acid
SMILESNC(=O)c1cnc(C(=O)N([C@H](CO)C(=O)O)[C@H](CO)C(=O)O)cn1
InChIInChI=1S/C12H14N4O8/c13-9(19)5-1-15-6(2-14-5)10(20)16(7(3-17)11(21)22)8(4-18)12(23)24/h1-2,7-8,17-18H,3-4H2,(H2,13,19)(H,21,22)(H,23,24)/t7-,8-/m1/s1
InChIKeyIAZUZVNKZMCOES-HTQZYQBOSA-N
XLogP-3.09
TPSA204.24 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 5-3.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-carbamoylpyrazine-2-carbonyl)-[(1R)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[(5-carbamoylpyrazine-2-carbonyl)-[(1R)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxypropanoic acid (CID 67436843) is (2R)-2-[(5-carbamoylpyrazine-2-carbonyl)-[(1R)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[(5-carbamoylpyrazine-2-carbonyl)-[(1R)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[(5-carbamoylpyrazine-2-carbonyl)-[(1R)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxypropanoic acid is NC(=O)c1cnc(C(=O)N([C@H](CO)C(=O)O)[C@H](CO)C(=O)O)cn1.
What is the InChIKey of (2R)-2-[(5-carbamoylpyrazine-2-carbonyl)-[(1R)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxypropanoic acid?
The InChIKey is IAZUZVNKZMCOES-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H14N4O8/c13-9(19)5-1-15-6(2-14-5)10(20)16(7(3-17)11(21)22)8(4-18)12(23)24/h1-2,7-8,17-18H,3-4H2,(H2,13,19)(H,21,22)(H,23,24)/t7-,8-/m1/s1.
What are the key properties of (2R)-2-[(5-carbamoylpyrazine-2-carbonyl)-[(1R)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxypropanoic acid?
(2R)-2-[(5-carbamoylpyrazine-2-carbonyl)-[(1R)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxypropanoic acid has a molecular weight of 342.26 g/mol, XLogP of -3.09, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-carbamoylpyrazine-2-carbonyl)-[(1R)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 67436843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).