(2S)-2-amino-4-[[(3S)-3-amino-3-carboxypropyl]disulfanyl]butanoic acid;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

C18H33N5O10S3 — CID 159261464

About (2S)-2-amino-4-[[(3S)-3-amino-3-carboxypropyl]disulfanyl]butanoic acid;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-4-[[(3S)-3-amino-3-carboxypropyl]disulfanyl]butanoic acid;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 159261464) has the molecular formula C18H33N5O10S3 and a molecular weight of 575.69 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(3S)-3-amino-3-carboxypropyl]disulfanyl]butanoic acid;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-4-[[(3S)-3-amino-3-carboxypropyl]disulfanyl]butanoic acid;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 159261464
• Molecular Formula: C18H33N5O10S3
• Molecular Weight: 575.69 g/mol
• Exact Mass: 575.14
• IUPAC Name: (2S)-2-amino-4-[[(3S)-3-amino-3-carboxypropyl]disulfanyl]butanoic acid;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O.N[C@@H](CCSSCC[C@H](N)C(=O)O)C(=O)O
• InChI: InChI=1S/C10H17N3O6S.C8H16N2O4S2/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t2*5-,6-/m00/s1
• InChIKey: KWOIEVQPRWJXBF-CKCBUVOCSA-N
• XLogP: -2.23
• TPSA: 285.46 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	575.69
LogP ≤ 5	-2.23
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[(3S)-3-amino-3-carboxypropyl]disulfanyl]butanoic acid;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-amino-4-[[(3S)-3-amino-3-carboxypropyl]disulfanyl]butanoic acid;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CID 159261464) is (2S)-2-amino-4-[[(3S)-3-amino-3-carboxypropyl]disulfanyl]butanoic acid;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-amino-4-[[(3S)-3-amino-3-carboxypropyl]disulfanyl]butanoic acid;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-amino-4-[[(3S)-3-amino-3-carboxypropyl]disulfanyl]butanoic acid;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O.N[C@@H](CCSSCC[C@H](N)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-amino-4-[[(3S)-3-amino-3-carboxypropyl]disulfanyl]butanoic acid;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is KWOIEVQPRWJXBF-CKCBUVOCSA-N. The full InChI is InChI=1S/C10H17N3O6S.C8H16N2O4S2/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t2*5-,6-/m00/s1.

What are the key properties of (2S)-2-amino-4-[[(3S)-3-amino-3-carboxypropyl]disulfanyl]butanoic acid;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

(2S)-2-amino-4-[[(3S)-3-amino-3-carboxypropyl]disulfanyl]butanoic acid;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 575.69 g/mol, XLogP of -2.23, 18 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-[[(3S)-3-amino-3-carboxypropyl]disulfanyl]butanoic acid;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 159261464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).