Asparaginyl-Hydroxyproline

C9H15N3O5 — CID 156908025

IUPAC(2S,4R)-1-[(2S)-2,4-diamino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESC1[C@H](CN([C@@H]1C(=O)O)C(=O)[C@H](CC(=O)N)N)O
InChIInChI=1S/C9H15N3O5/c10-5(2-7(11)14)8(15)12-3-4(13)1-6(12)9(16)17/h4-6,13H,1-3,10H2,(H2,11,14)(H,16,17)/t4-,5+,6+/m1/s1
InChIKeyLMVFAFXAMGAFOO-SRQIZXRXSA-N
MW245.23 g/mol
LogP-5.40
Rot. Bonds4

About Asparaginyl-Hydroxyproline

Asparaginyl-Hydroxyproline (PubChem CID 156908025) has the molecular formula C9H15N3O5 and a molecular weight of 245.23 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2,4-diamino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound NameAsparaginyl-Hydroxyproline
PubChem CID156908025
Molecular FormulaC9H15N3O5
Molecular Weight245.23 g/mol
Exact Mass245.10
IUPAC Name(2S,4R)-1-[(2S)-2,4-diamino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESC1[C@H](CN([C@@H]1C(=O)O)C(=O)[C@H](CC(=O)N)N)O
InChIInChI=1S/C9H15N3O5/c10-5(2-7(11)14)8(15)12-3-4(13)1-6(12)9(16)17/h4-6,13H,1-3,10H2,(H2,11,14)(H,16,17)/t4-,5+,6+/m1/s1
InChIKeyLMVFAFXAMGAFOO-SRQIZXRXSA-N
XLogP-5.40
TPSA147.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity346

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 5-5.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze Asparaginyl-Hydroxyproline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Prolylhydroxyproline
CID 11902893
Seryl-proline
CID 4369021
Pro-Hyp zwitterion
CID 11902892
L-alpha-Aspartyl-L-proline
CID 170612
Thr-Pro
CID 9834371
(2S)-1-[(2S)-2-azaniumyl-3-hydroxypropanoyl]pyrrolidine-2-carboxylate
CID 7408094
Glycyl-prolyl-hydroxyproline
CID 11778669
Gly-Hyp-Glu
CID 11902976
Leucyl-hydroxyproline
CID 25227057
Isoleucyl-hydroxyproline
CID 25227053
Serinyl-Hydroxyproline
CID 25227054
H-Ala-Hyp-OH
CID 25227058

Frequently Asked Questions

What is the IUPAC name of Asparaginyl-Hydroxyproline?
The IUPAC name of Asparaginyl-Hydroxyproline (CID 156908025) is (2S,4R)-1-[(2S)-2,4-diamino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for Asparaginyl-Hydroxyproline?
The canonical SMILES for Asparaginyl-Hydroxyproline is C1[C@H](CN([C@@H]1C(=O)O)C(=O)[C@H](CC(=O)N)N)O.
What is the InChIKey of Asparaginyl-Hydroxyproline?
The InChIKey is LMVFAFXAMGAFOO-SRQIZXRXSA-N. The full InChI is InChI=1S/C9H15N3O5/c10-5(2-7(11)14)8(15)12-3-4(13)1-6(12)9(16)17/h4-6,13H,1-3,10H2,(H2,11,14)(H,16,17)/t4-,5+,6+/m1/s1.
What are the key properties of Asparaginyl-Hydroxyproline?
Asparaginyl-Hydroxyproline has a molecular weight of 245.23 g/mol, XLogP of -5.40, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Asparaginyl-Hydroxyproline is sourced from PubChem (CID 156908025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).