2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]acetic acid

C9H16N4O5 — CID 100953037

IUPAC2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]acetic acid
SMILESC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O
InChIInChI=1S/C9H16N4O5/c1-4(10)8(17)13-5(2-6(11)14)9(18)12-3-7(15)16/h4-5H,2-3,10H2,1H3,(H2,11,14)(H,12,18)(H,13,17)(H,15,16)/t4-,5-/m0/s1
InChIKeyCVGNCMIULZNYES-WHFBIAKZSA-N
MW260.25 g/mol
LogP-3.11
Rot. Bonds7

About 2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]acetic acid

2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]acetic acid (PubChem CID 100953037) has the molecular formula C9H16N4O5 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]acetic acid
PubChem CID100953037
Molecular FormulaC9H16N4O5
Molecular Weight260.25 g/mol
Exact Mass260.11
IUPAC Name2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]acetic acid
SMILESC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O
InChIInChI=1S/C9H16N4O5/c1-4(10)8(17)13-5(2-6(11)14)9(18)12-3-7(15)16/h4-5H,2-3,10H2,1H3,(H2,11,14)(H,12,18)(H,13,17)(H,15,16)/t4-,5-/m0/s1
InChIKeyCVGNCMIULZNYES-WHFBIAKZSA-N
XLogP-3.11
TPSA164.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 5-3.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]acetic acid (CID 100953037) is 2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]acetic acid is C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]acetic acid?
The InChIKey is CVGNCMIULZNYES-WHFBIAKZSA-N. The full InChI is InChI=1S/C9H16N4O5/c1-4(10)8(17)13-5(2-6(11)14)9(18)12-3-7(15)16/h4-5H,2-3,10H2,1H3,(H2,11,14)(H,12,18)(H,13,17)(H,15,16)/t4-,5-/m0/s1.
What are the key properties of 2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]acetic acid?
2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]acetic acid has a molecular weight of 260.25 g/mol, XLogP of -3.11, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]acetic acid is sourced from PubChem (CID 100953037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).