2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-2-hydroxyacetic acid

C13H17N3O5 — CID 21307576

About 2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-2-hydroxyacetic acid

2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-2-hydroxyacetic acid (PubChem CID 21307576) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-2-hydroxyacetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-2-hydroxyacetic acid
• PubChem CID: 21307576
• Molecular Formula: C13H17N3O5
• Molecular Weight: 295.30 g/mol
• Exact Mass: 295.12
• IUPAC Name: 2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-2-hydroxyacetic acid
• SMILES: NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(O)C(=O)O
• InChI: InChI=1S/C13H17N3O5/c14-7-10(17)15-9(6-8-4-2-1-3-5-8)11(18)16-12(19)13(20)21/h1-5,9,12,19H,6-7,14H2,(H,15,17)(H,16,18)(H,20,21)/t9-,12?/m0/s1
• InChIKey: FOHOTLJTGDZGOD-QHGLUPRGSA-N
• XLogP: -1.81
• TPSA: 141.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	295.30
LogP ≤ 5	-1.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-2-hydroxyacetic acid?

The IUPAC name of 2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-2-hydroxyacetic acid (CID 21307576) is 2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-2-hydroxyacetic acid.

What is the SMILES notation for 2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-2-hydroxyacetic acid?

The canonical SMILES for 2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-2-hydroxyacetic acid is NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(O)C(=O)O.

What is the InChIKey of 2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-2-hydroxyacetic acid?

The InChIKey is FOHOTLJTGDZGOD-QHGLUPRGSA-N. The full InChI is InChI=1S/C13H17N3O5/c14-7-10(17)15-9(6-8-4-2-1-3-5-8)11(18)16-12(19)13(20)21/h1-5,9,12,19H,6-7,14H2,(H,15,17)(H,16,18)(H,20,21)/t9-,12?/m0/s1.

What are the key properties of 2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-2-hydroxyacetic acid?

2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-2-hydroxyacetic acid has a molecular weight of 295.30 g/mol, XLogP of -1.81, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-2-hydroxyacetic acid is sourced from PubChem (CID 21307576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).