(2S,5S)-5-[3-(diaminomethylideneamino)propyl]-6-oxopiperazine-2-carboxylic acid

C9H17N5O3 — CID 24897325

IUPAC(2S,5S)-5-[3-(diaminomethylideneamino)propyl]-6-oxopiperazine-2-carboxylic acid
SMILESNC(N)=NCCC[C@@H]1NC[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C9H17N5O3/c10-9(11)12-3-1-2-5-7(15)14-6(4-13-5)8(16)17/h5-6,13H,1-4H2,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6-/m0/s1
InChIKeyUCVQEOOIQZVXNH-WDSKDSINSA-N
MW243.27 g/mol
LogP-2.42
Rot. Bonds5

About (2S,5S)-5-[3-(diaminomethylideneamino)propyl]-6-oxopiperazine-2-carboxylic acid

(2S,5S)-5-[3-(diaminomethylideneamino)propyl]-6-oxopiperazine-2-carboxylic acid (PubChem CID 24897325) has the molecular formula C9H17N5O3 and a molecular weight of 243.27 g/mol. Its IUPAC name is (2S,5S)-5-[3-(diaminomethylideneamino)propyl]-6-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-5-[3-(diaminomethylideneamino)propyl]-6-oxopiperazine-2-carboxylic acid
PubChem CID24897325
Molecular FormulaC9H17N5O3
Molecular Weight243.27 g/mol
Exact Mass243.13
IUPAC Name(2S,5S)-5-[3-(diaminomethylideneamino)propyl]-6-oxopiperazine-2-carboxylic acid
SMILESNC(N)=NCCC[C@@H]1NC[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C9H17N5O3/c10-9(11)12-3-1-2-5-7(15)14-6(4-13-5)8(16)17/h5-6,13H,1-4H2,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6-/m0/s1
InChIKeyUCVQEOOIQZVXNH-WDSKDSINSA-N
XLogP-2.42
TPSA142.83 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 5-2.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[3-(diaminomethylideneamino)propyl]-6-oxopiperazine-2-carboxylic acid?
The IUPAC name of (2S,5S)-5-[3-(diaminomethylideneamino)propyl]-6-oxopiperazine-2-carboxylic acid (CID 24897325) is (2S,5S)-5-[3-(diaminomethylideneamino)propyl]-6-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for (2S,5S)-5-[3-(diaminomethylideneamino)propyl]-6-oxopiperazine-2-carboxylic acid?
The canonical SMILES for (2S,5S)-5-[3-(diaminomethylideneamino)propyl]-6-oxopiperazine-2-carboxylic acid is NC(N)=NCCC[C@@H]1NC[C@@H](C(=O)O)NC1=O.
What is the InChIKey of (2S,5S)-5-[3-(diaminomethylideneamino)propyl]-6-oxopiperazine-2-carboxylic acid?
The InChIKey is UCVQEOOIQZVXNH-WDSKDSINSA-N. The full InChI is InChI=1S/C9H17N5O3/c10-9(11)12-3-1-2-5-7(15)14-6(4-13-5)8(16)17/h5-6,13H,1-4H2,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6-/m0/s1.
What are the key properties of (2S,5S)-5-[3-(diaminomethylideneamino)propyl]-6-oxopiperazine-2-carboxylic acid?
(2S,5S)-5-[3-(diaminomethylideneamino)propyl]-6-oxopiperazine-2-carboxylic acid has a molecular weight of 243.27 g/mol, XLogP of -2.42, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[3-(diaminomethylideneamino)propyl]-6-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 24897325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).