(2S,4R)-1-[(2S)-2,4-diamino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C9H15N3O5 — CID 156908025

IUPAC(2S,4R)-1-[(2S)-2,4-diamino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESNC(=O)C[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)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-2.76
Rot. Bonds4

About (2S,4R)-1-[(2S)-2,4-diamino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2S)-2,4-diamino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (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 Name(2S,4R)-1-[(2S)-2,4-diamino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
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
SMILESNC(=O)C[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)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-2.76
TPSA146.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 5-2.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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 (2S,4R)-1-[(2S)-2,4-diamino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2S)-2,4-diamino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 156908025) is (2S,4R)-1-[(2S)-2,4-diamino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2S)-2,4-diamino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2S)-2,4-diamino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is NC(=O)C[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-[(2S)-2,4-diamino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
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 (2S,4R)-1-[(2S)-2,4-diamino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2S)-2,4-diamino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 245.23 g/mol, XLogP of -2.76, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2,4-diamino-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 156908025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).