(2S)-2-[[(2R)-4-amino-2-[(5-amino-2-hydroxybenzoyl)amino]-4-oxobutanoyl]amino]propanoic acid

C14H18N4O6 — CID 146381776

About (2S)-2-[[(2R)-4-amino-2-[(5-amino-2-hydroxybenzoyl)amino]-4-oxobutanoyl]amino]propanoic acid

(2S)-2-[[(2R)-4-amino-2-[(5-amino-2-hydroxybenzoyl)amino]-4-oxobutanoyl]amino]propanoic acid (PubChem CID 146381776) has the molecular formula C14H18N4O6 and a molecular weight of 338.32 g/mol. Its IUPAC name is (2S)-2-[[(2R)-4-amino-2-[(5-amino-2-hydroxybenzoyl)amino]-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-4-amino-2-[(5-amino-2-hydroxybenzoyl)amino]-4-oxobutanoyl]amino]propanoic acid
• PubChem CID: 146381776
• Molecular Formula: C14H18N4O6
• Molecular Weight: 338.32 g/mol
• Exact Mass: 338.12
• IUPAC Name: (2S)-2-[[(2R)-4-amino-2-[(5-amino-2-hydroxybenzoyl)amino]-4-oxobutanoyl]amino]propanoic acid
• SMILES: C[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)c1cc(N)ccc1O)C(=O)O
• InChI: InChI=1S/C14H18N4O6/c1-6(14(23)24)17-13(22)9(5-11(16)20)18-12(21)8-4-7(15)2-3-10(8)19/h2-4,6,9,19H,5,15H2,1H3,(H2,16,20)(H,17,22)(H,18,21)(H,23,24)/t6-,9+/m0/s1
• InChIKey: UQMIZIVBAMBKPB-IMTBSYHQSA-N
• XLogP: -1.46
• TPSA: 184.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	338.32
LogP ≤ 5	-1.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-4-amino-2-[(5-amino-2-hydroxybenzoyl)amino]-4-oxobutanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2R)-4-amino-2-[(5-amino-2-hydroxybenzoyl)amino]-4-oxobutanoyl]amino]propanoic acid (CID 146381776) is (2S)-2-[[(2R)-4-amino-2-[(5-amino-2-hydroxybenzoyl)amino]-4-oxobutanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-4-amino-2-[(5-amino-2-hydroxybenzoyl)amino]-4-oxobutanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-4-amino-2-[(5-amino-2-hydroxybenzoyl)amino]-4-oxobutanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)c1cc(N)ccc1O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2R)-4-amino-2-[(5-amino-2-hydroxybenzoyl)amino]-4-oxobutanoyl]amino]propanoic acid?

The InChIKey is UQMIZIVBAMBKPB-IMTBSYHQSA-N. The full InChI is InChI=1S/C14H18N4O6/c1-6(14(23)24)17-13(22)9(5-11(16)20)18-12(21)8-4-7(15)2-3-10(8)19/h2-4,6,9,19H,5,15H2,1H3,(H2,16,20)(H,17,22)(H,18,21)(H,23,24)/t6-,9+/m0/s1.

What are the key properties of (2S)-2-[[(2R)-4-amino-2-[(5-amino-2-hydroxybenzoyl)amino]-4-oxobutanoyl]amino]propanoic acid?

(2S)-2-[[(2R)-4-amino-2-[(5-amino-2-hydroxybenzoyl)amino]-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 338.32 g/mol, XLogP of -1.46, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-4-amino-2-[(5-amino-2-hydroxybenzoyl)amino]-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 146381776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).