(3S)-4-amino-4-oxo-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid

C9H13N3O5 — CID 11241980

IUPAC(3S)-4-amino-4-oxo-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid
SMILESNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C9H13N3O5/c10-8(16)5(3-7(14)15)12-9(17)4-1-2-6(13)11-4/h4-5H,1-3H2,(H2,10,16)(H,11,13)(H,12,17)(H,14,15)/t4-,5-/m0/s1
InChIKeyRVERDSJHHMLSOX-WHFBIAKZSA-N
MW243.22 g/mol
LogP-2.29
Rot. Bonds5

About (3S)-4-amino-4-oxo-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid

(3S)-4-amino-4-oxo-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid (PubChem CID 11241980) has the molecular formula C9H13N3O5 and a molecular weight of 243.22 g/mol. Its IUPAC name is (3S)-4-amino-4-oxo-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-amino-4-oxo-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid
PubChem CID11241980
Molecular FormulaC9H13N3O5
Molecular Weight243.22 g/mol
Exact Mass243.09
IUPAC Name(3S)-4-amino-4-oxo-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid
SMILESNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C9H13N3O5/c10-8(16)5(3-7(14)15)12-9(17)4-1-2-6(13)11-4/h4-5H,1-3H2,(H2,10,16)(H,11,13)(H,12,17)(H,14,15)/t4-,5-/m0/s1
InChIKeyRVERDSJHHMLSOX-WHFBIAKZSA-N
XLogP-2.29
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 5-2.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

cyclo-[-Arg-Gly-Asp-Amp21-]
CID 24822953
5-oxo-L-prolyl-L-glutamine
CID 11010621
cyclo-[-Arg-Gly-Asp-Amp28-]
CID 24824620
cyclo-[-Arg-Gly-Asp-Amp25-]
CID 24822784
L-alpha-Aspartyl-L-proline
CID 170612
Asp-Glu
CID 151403
5-Oxo-L-prolylglycine
CID 152981
Gln-Asn
CID 14767397
(S)-3-amino-4-oxo-4-(pyrrolidin-1-yl)butanoic acid
CID 11206225
alpha-L-Aspartyl-L-glutamine
CID 471584
H-Pro-Asp-OH
CID 7079450
L-Prolyl-L-glutamic acid
CID 194260

Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-4-oxo-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid?
The IUPAC name of (3S)-4-amino-4-oxo-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid (CID 11241980) is (3S)-4-amino-4-oxo-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-amino-4-oxo-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-amino-4-oxo-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid is NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCC(=O)N1.
What is the InChIKey of (3S)-4-amino-4-oxo-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid?
The InChIKey is RVERDSJHHMLSOX-WHFBIAKZSA-N. The full InChI is InChI=1S/C9H13N3O5/c10-8(16)5(3-7(14)15)12-9(17)4-1-2-6(13)11-4/h4-5H,1-3H2,(H2,10,16)(H,11,13)(H,12,17)(H,14,15)/t4-,5-/m0/s1.
What are the key properties of (3S)-4-amino-4-oxo-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid?
(3S)-4-amino-4-oxo-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid has a molecular weight of 243.22 g/mol, XLogP of -2.29, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-amino-4-oxo-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 11241980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).