(2S)-2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C12H18N6O5 — CID 145455580

About (2S)-2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 145455580) has the molecular formula C12H18N6O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 145455580
• Molecular Formula: C12H18N6O5
• Molecular Weight: 326.31 g/mol
• Exact Mass: 326.13
• IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C12H18N6O5/c13-3-10(20)17-7(2-9(14)19)11(21)18-8(12(22)23)1-6-4-15-5-16-6/h4-5,7-8H,1-3,13H2,(H2,14,19)(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t7-,8-/m0/s1
• InChIKey: DUYYPIRFTLOAJQ-YUMQZZPRSA-N
• XLogP: -3.16
• TPSA: 193.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	326.31
LogP ≤ 5	-3.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 145455580) is (2S)-2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is DUYYPIRFTLOAJQ-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H18N6O5/c13-3-10(20)17-7(2-9(14)19)11(21)18-8(12(22)23)1-6-4-15-5-16-6/h4-5,7-8H,1-3,13H2,(H2,14,19)(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t7-,8-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

(2S)-2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 326.31 g/mol, XLogP of -3.16, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 145455580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).