(2S)-4-hydroxy-2-[(3-oxopiperazine-1-carbonyl)amino]butanoic acid

C9H15N3O5 — CID 107825580

IUPAC(2S)-4-hydroxy-2-[(3-oxopiperazine-1-carbonyl)amino]butanoic acid
SMILESO=C1CN(C(=O)N[C@@H](CCO)C(=O)O)CCN1
InChIInChI=1S/C9H15N3O5/c13-4-1-6(8(15)16)11-9(17)12-3-2-10-7(14)5-12/h6,13H,1-5H2,(H,10,14)(H,11,17)(H,15,16)/t6-/m0/s1
InChIKeyBVQUKVFRQAMTFW-LURJTMIESA-N
MW245.23 g/mol
LogP-2.04
Rot. Bonds4

About (2S)-4-hydroxy-2-[(3-oxopiperazine-1-carbonyl)amino]butanoic acid

(2S)-4-hydroxy-2-[(3-oxopiperazine-1-carbonyl)amino]butanoic acid (PubChem CID 107825580) has the molecular formula C9H15N3O5 and a molecular weight of 245.23 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[(3-oxopiperazine-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[(3-oxopiperazine-1-carbonyl)amino]butanoic acid
PubChem CID107825580
Molecular FormulaC9H15N3O5
Molecular Weight245.23 g/mol
Exact Mass245.10
IUPAC Name(2S)-4-hydroxy-2-[(3-oxopiperazine-1-carbonyl)amino]butanoic acid
SMILESO=C1CN(C(=O)N[C@@H](CCO)C(=O)O)CCN1
InChIInChI=1S/C9H15N3O5/c13-4-1-6(8(15)16)11-9(17)12-3-2-10-7(14)5-12/h6,13H,1-5H2,(H,10,14)(H,11,17)(H,15,16)/t6-/m0/s1
InChIKeyBVQUKVFRQAMTFW-LURJTMIESA-N
XLogP-2.04
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 5-2.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[(3-oxopiperazine-1-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[(3-oxopiperazine-1-carbonyl)amino]butanoic acid (CID 107825580) is (2S)-4-hydroxy-2-[(3-oxopiperazine-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[(3-oxopiperazine-1-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[(3-oxopiperazine-1-carbonyl)amino]butanoic acid is O=C1CN(C(=O)N[C@@H](CCO)C(=O)O)CCN1.
What is the InChIKey of (2S)-4-hydroxy-2-[(3-oxopiperazine-1-carbonyl)amino]butanoic acid?
The InChIKey is BVQUKVFRQAMTFW-LURJTMIESA-N. The full InChI is InChI=1S/C9H15N3O5/c13-4-1-6(8(15)16)11-9(17)12-3-2-10-7(14)5-12/h6,13H,1-5H2,(H,10,14)(H,11,17)(H,15,16)/t6-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[(3-oxopiperazine-1-carbonyl)amino]butanoic acid?
(2S)-4-hydroxy-2-[(3-oxopiperazine-1-carbonyl)amino]butanoic acid has a molecular weight of 245.23 g/mol, XLogP of -2.04, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[(3-oxopiperazine-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 107825580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).