(2S)-1-[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

C11H18N4O5 — CID 175872238

IUPAC(2S)-1-[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESNCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C11H18N4O5/c12-5-9(17)14-6(4-8(13)16)10(18)15-3-1-2-7(15)11(19)20/h6-7H,1-5,12H2,(H2,13,16)(H,14,17)(H,19,20)/t6-,7-/m0/s1
InChIKeyXRTDOIOIBMAXCT-BQBZGAKWSA-N
MW286.29 g/mol
LogP-2.62
Rot. Bonds6

About (2S)-1-[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 175872238) has the molecular formula C11H18N4O5 and a molecular weight of 286.29 g/mol. Its IUPAC name is (2S)-1-[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID175872238
Molecular FormulaC11H18N4O5
Molecular Weight286.29 g/mol
Exact Mass286.13
IUPAC Name(2S)-1-[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESNCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C11H18N4O5/c12-5-9(17)14-6(4-8(13)16)10(18)15-3-1-2-7(15)11(19)20/h6-7H,1-5,12H2,(H2,13,16)(H,14,17)(H,19,20)/t6-,7-/m0/s1
InChIKeyXRTDOIOIBMAXCT-BQBZGAKWSA-N
XLogP-2.62
TPSA155.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 5-2.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18220938
4-amino-2-[[1-[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18485818
1-[4-amino-2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18485195
1-[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18485870
(2S)-1-[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 175861709
1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18219021
(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 175872254
(2S)-1-[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 53308269
(2R)-1-[(2S)-4-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 145454372
1-[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18221079
2-[[1-[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18485826
1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18486848

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (CID 175872238) is (2S)-1-[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is NCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XRTDOIOIBMAXCT-BQBZGAKWSA-N. The full InChI is InChI=1S/C11H18N4O5/c12-5-9(17)14-6(4-8(13)16)10(18)15-3-1-2-7(15)11(19)20/h6-7H,1-5,12H2,(H2,13,16)(H,14,17)(H,19,20)/t6-,7-/m0/s1.
What are the key properties of (2S)-1-[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 286.29 g/mol, XLogP of -2.62, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175872238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).