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

C10H17N3O6S — CID 145454334

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

(3S)-3-amino-4-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 145454334) has the molecular formula C10H17N3O6S and a molecular weight of 307.33 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-amino-4-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 145454334
• Molecular Formula: C10H17N3O6S
• Molecular Weight: 307.33 g/mol
• Exact Mass: 307.08
• IUPAC Name: (3S)-3-amino-4-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C10H17N3O6S/c1-4(8(16)13-6(3-20)10(18)19)12-9(17)5(11)2-7(14)15/h4-6,20H,2-3,11H2,1H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/t4-,5-,6-/m0/s1
• InChIKey: GBAWQWASNGUNQF-ZLUOBGJFSA-N
• XLogP: -2.21
• TPSA: 158.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	307.33
LogP ≤ 5	-2.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-amino-4-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 145454334) is (3S)-3-amino-4-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is GBAWQWASNGUNQF-ZLUOBGJFSA-N. The full InChI is InChI=1S/C10H17N3O6S/c1-4(8(16)13-6(3-20)10(18)19)12-9(17)5(11)2-7(14)15/h4-6,20H,2-3,11H2,1H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/t4-,5-,6-/m0/s1.

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

(3S)-3-amino-4-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 307.33 g/mol, XLogP of -2.21, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 145454334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).