(4S)-4-[(2-aminoacetyl)amino]-5-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid

C13H19N5O6 — CID 91975658

About (4S)-4-[(2-aminoacetyl)amino]-5-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid

(4S)-4-[(2-aminoacetyl)amino]-5-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid (PubChem CID 91975658) has the molecular formula C13H19N5O6 and a molecular weight of 341.32 g/mol. Its IUPAC name is (4S)-4-[(2-aminoacetyl)amino]-5-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[(2-aminoacetyl)amino]-5-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
• PubChem CID: 91975658
• Molecular Formula: C13H19N5O6
• Molecular Weight: 341.32 g/mol
• Exact Mass: 341.13
• IUPAC Name: (4S)-4-[(2-aminoacetyl)amino]-5-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
• SMILES: NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C13H19N5O6/c14-4-10(19)17-8(1-2-11(20)21)12(22)18-9(13(23)24)3-7-5-15-6-16-7/h5-6,8-9H,1-4,14H2,(H,15,16)(H,17,19)(H,18,22)(H,20,21)(H,23,24)/t8-,9-/m0/s1
• InChIKey: JUBDONGMHASUCN-IUCAKERBSA-N
• XLogP: -2.17
• TPSA: 187.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	341.32
LogP ≤ 5	-2.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2-aminoacetyl)amino]-5-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[(2-aminoacetyl)amino]-5-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid (CID 91975658) is (4S)-4-[(2-aminoacetyl)amino]-5-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[(2-aminoacetyl)amino]-5-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[(2-aminoacetyl)amino]-5-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid is NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of (4S)-4-[(2-aminoacetyl)amino]-5-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid?

The InChIKey is JUBDONGMHASUCN-IUCAKERBSA-N. The full InChI is InChI=1S/C13H19N5O6/c14-4-10(19)17-8(1-2-11(20)21)12(22)18-9(13(23)24)3-7-5-15-6-16-7/h5-6,8-9H,1-4,14H2,(H,15,16)(H,17,19)(H,18,22)(H,20,21)(H,23,24)/t8-,9-/m0/s1.

What are the key properties of (4S)-4-[(2-aminoacetyl)amino]-5-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid?

(4S)-4-[(2-aminoacetyl)amino]-5-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid has a molecular weight of 341.32 g/mol, XLogP of -2.17, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(2-aminoacetyl)amino]-5-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 91975658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).