(2R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid

C10H18N4O6S — CID 50899482

About (2R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 50899482) has the molecular formula C10H18N4O6S and a molecular weight of 322.34 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 50899482
• Molecular Formula: C10H18N4O6S
• Molecular Weight: 322.34 g/mol
• Exact Mass: 322.09
• IUPAC Name: (2R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: NC(=O)C[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C10H18N4O6S/c11-4(1-7(12)16)8(17)13-5(2-15)9(18)14-6(3-21)10(19)20/h4-6,15,21H,1-3,11H2,(H2,12,16)(H,13,17)(H,14,18)(H,19,20)/t4-,5-,6-/m0/s1
• InChIKey: KYQJHBWHRASMKG-ZLUOBGJFSA-N
• XLogP: -3.83
• TPSA: 184.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	322.34
LogP ≤ 5	-3.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid (CID 50899482) is (2R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid is NC(=O)C[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is KYQJHBWHRASMKG-ZLUOBGJFSA-N. The full InChI is InChI=1S/C10H18N4O6S/c11-4(1-7(12)16)8(17)13-5(2-15)9(18)14-6(3-21)10(19)20/h4-6,15,21H,1-3,11H2,(H2,12,16)(H,13,17)(H,14,18)(H,19,20)/t4-,5-,6-/m0/s1.

What are the key properties of (2R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid?

(2R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 322.34 g/mol, XLogP of -3.83, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 50899482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).