(3S)-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-[[(2S)-2,3-diaminopropanoyl]amino]-4-oxobutanoic acid

C10H18N4O6S — CID 130294550

About (3S)-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-[[(2S)-2,3-diaminopropanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-[[(2S)-2,3-diaminopropanoyl]amino]-4-oxobutanoic acid (PubChem CID 130294550) has the molecular formula C10H18N4O6S and a molecular weight of 322.34 g/mol. Its IUPAC name is (3S)-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-[[(2S)-2,3-diaminopropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-[[(2S)-2,3-diaminopropanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 130294550
• Molecular Formula: C10H18N4O6S
• Molecular Weight: 322.34 g/mol
• Exact Mass: 322.09
• IUPAC Name: (3S)-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-[[(2S)-2,3-diaminopropanoyl]amino]-4-oxobutanoic acid
• SMILES: NC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C10H18N4O6S/c11-2-4(12)8(17)13-5(1-7(15)16)9(18)14-6(3-21)10(19)20/h4-6,21H,1-3,11-12H2,(H,13,17)(H,14,18)(H,15,16)(H,19,20)/t4-,5-,6-/m0/s1
• InChIKey: BBKNJBMGATZTJS-ZLUOBGJFSA-N
• XLogP: -3.27
• 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	-3.27
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 (3S)-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-[[(2S)-2,3-diaminopropanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-[[(2S)-2,3-diaminopropanoyl]amino]-4-oxobutanoic acid (CID 130294550) is (3S)-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-[[(2S)-2,3-diaminopropanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-[[(2S)-2,3-diaminopropanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-[[(2S)-2,3-diaminopropanoyl]amino]-4-oxobutanoic acid is NC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (3S)-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-[[(2S)-2,3-diaminopropanoyl]amino]-4-oxobutanoic acid?

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

What are the key properties of (3S)-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-[[(2S)-2,3-diaminopropanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-[[(2S)-2,3-diaminopropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 322.34 g/mol, XLogP of -3.27, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-[[(2S)-2,3-diaminopropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 130294550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).