(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid

C12H21N5O6S — CID 145454659

About (2S)-5-amino-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid (PubChem CID 145454659) has the molecular formula C12H21N5O6S and a molecular weight of 363.40 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 145454659
• Molecular Formula: C12H21N5O6S
• Molecular Weight: 363.40 g/mol
• Exact Mass: 363.12
• IUPAC Name: (2S)-5-amino-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
• SMILES: NC(=O)CC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CS)C(=O)O
• InChI: InChI=1S/C12H21N5O6S/c13-5(4-24)10(20)17-7(3-9(15)19)11(21)16-6(12(22)23)1-2-8(14)18/h5-7,24H,1-4,13H2,(H2,14,18)(H2,15,19)(H,16,21)(H,17,20)(H,22,23)/t5-,6-,7-/m0/s1
• InChIKey: UISYPAHPLXGLNH-ACZMJKKPSA-N
• XLogP: -3.56
• TPSA: 207.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	363.40
LogP ≤ 5	-3.56
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 (2S)-5-amino-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-amino-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid (CID 145454659) is (2S)-5-amino-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-amino-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-amino-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid is NC(=O)CC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CS)C(=O)O.

What is the InChIKey of (2S)-5-amino-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?

The InChIKey is UISYPAHPLXGLNH-ACZMJKKPSA-N. The full InChI is InChI=1S/C12H21N5O6S/c13-5(4-24)10(20)17-7(3-9(15)19)11(21)16-6(12(22)23)1-2-8(14)18/h5-7,24H,1-4,13H2,(H2,14,18)(H2,15,19)(H,16,21)(H,17,20)(H,22,23)/t5-,6-,7-/m0/s1.

What are the key properties of (2S)-5-amino-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?

(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 363.40 g/mol, XLogP of -3.56, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 145454659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).