(2S)-5-amino-5-oxo-2-[[(2R)-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid

C13H23N3O6S — CID 130365267

About (2S)-5-amino-5-oxo-2-[[(2R)-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid

(2S)-5-amino-5-oxo-2-[[(2R)-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid (PubChem CID 130365267) has the molecular formula C13H23N3O6S and a molecular weight of 349.41 g/mol. Its IUPAC name is (2S)-5-amino-5-oxo-2-[[(2R)-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-amino-5-oxo-2-[[(2R)-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid
• PubChem CID: 130365267
• Molecular Formula: C13H23N3O6S
• Molecular Weight: 349.41 g/mol
• Exact Mass: 349.13
• IUPAC Name: (2S)-5-amino-5-oxo-2-[[(2R)-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid
• SMILES: CC(C)OC(=O)CNC(=O)[C@H](CS)N[C@@H](CCC(N)=O)C(=O)O
• InChI: InChI=1S/C13H23N3O6S/c1-7(2)22-11(18)5-15-12(19)9(6-23)16-8(13(20)21)3-4-10(14)17/h7-9,16,23H,3-6H2,1-2H3,(H2,14,17)(H,15,19)(H,20,21)/t8-,9-/m0/s1
• InChIKey: DHTWVIHSYVCPBG-IUCAKERBSA-N
• XLogP: -1.34
• TPSA: 147.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.41
LogP ≤ 5	-1.34
H-Bond Donors ≤ 5	5
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 (2S)-5-amino-5-oxo-2-[[(2R)-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid?

The IUPAC name of (2S)-5-amino-5-oxo-2-[[(2R)-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid (CID 130365267) is (2S)-5-amino-5-oxo-2-[[(2R)-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-amino-5-oxo-2-[[(2R)-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-amino-5-oxo-2-[[(2R)-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid is CC(C)OC(=O)CNC(=O)[C@H](CS)N[C@@H](CCC(N)=O)C(=O)O.

What is the InChIKey of (2S)-5-amino-5-oxo-2-[[(2R)-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid?

The InChIKey is DHTWVIHSYVCPBG-IUCAKERBSA-N. The full InChI is InChI=1S/C13H23N3O6S/c1-7(2)22-11(18)5-15-12(19)9(6-23)16-8(13(20)21)3-4-10(14)17/h7-9,16,23H,3-6H2,1-2H3,(H2,14,17)(H,15,19)(H,20,21)/t8-,9-/m0/s1.

What are the key properties of (2S)-5-amino-5-oxo-2-[[(2R)-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid?

(2S)-5-amino-5-oxo-2-[[(2R)-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid has a molecular weight of 349.41 g/mol, XLogP of -1.34, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-5-oxo-2-[[(2R)-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid is sourced from PubChem (CID 130365267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).