3-amino-4-[[(1R)-2-[[(2R)-2-[(2-amino-3-carboxypropanoyl)amino]-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-4-oxobutanoic acid

C14H22N4O10S2 — CID 88506770

About 3-amino-4-[[(1R)-2-[[(2R)-2-[(2-amino-3-carboxypropanoyl)amino]-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-4-oxobutanoic acid

3-amino-4-[[(1R)-2-[[(2R)-2-[(2-amino-3-carboxypropanoyl)amino]-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-4-oxobutanoic acid (PubChem CID 88506770) has the molecular formula C14H22N4O10S2 and a molecular weight of 470.48 g/mol. Its IUPAC name is 3-amino-4-[[(1R)-2-[[(2R)-2-[(2-amino-3-carboxypropanoyl)amino]-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[(1R)-2-[[(2R)-2-[(2-amino-3-carboxypropanoyl)amino]-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-4-oxobutanoic acid
• PubChem CID: 88506770
• Molecular Formula: C14H22N4O10S2
• Molecular Weight: 470.48 g/mol
• Exact Mass: 470.08
• IUPAC Name: 3-amino-4-[[(1R)-2-[[(2R)-2-[(2-amino-3-carboxypropanoyl)amino]-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-4-oxobutanoic acid
• SMILES: NC(CC(=O)O)C(=O)N[C@@H](CSSC[C@H](NC(=O)C(N)CC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C14H22N4O10S2/c15-5(1-9(19)20)11(23)17-7(13(25)26)3-29-30-4-8(14(27)28)18-12(24)6(16)2-10(21)22/h5-8H,1-4,15-16H2,(H,17,23)(H,18,24)(H,19,20)(H,21,22)(H,25,26)(H,27,28)/t5?,6?,7-,8-/m0/s1
• InChIKey: ACIWCXRVEVMARV-GHNGIAPOSA-N
• XLogP: -2.89
• TPSA: 259.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.48
LogP ≤ 5	-2.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[(1R)-2-[[(2R)-2-[(2-amino-3-carboxypropanoyl)amino]-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-amino-4-[[(1R)-2-[[(2R)-2-[(2-amino-3-carboxypropanoyl)amino]-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-4-oxobutanoic acid (CID 88506770) is 3-amino-4-[[(1R)-2-[[(2R)-2-[(2-amino-3-carboxypropanoyl)amino]-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-amino-4-[[(1R)-2-[[(2R)-2-[(2-amino-3-carboxypropanoyl)amino]-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-amino-4-[[(1R)-2-[[(2R)-2-[(2-amino-3-carboxypropanoyl)amino]-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-4-oxobutanoic acid is NC(CC(=O)O)C(=O)N[C@@H](CSSC[C@H](NC(=O)C(N)CC(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of 3-amino-4-[[(1R)-2-[[(2R)-2-[(2-amino-3-carboxypropanoyl)amino]-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-4-oxobutanoic acid?

The InChIKey is ACIWCXRVEVMARV-GHNGIAPOSA-N. The full InChI is InChI=1S/C14H22N4O10S2/c15-5(1-9(19)20)11(23)17-7(13(25)26)3-29-30-4-8(14(27)28)18-12(24)6(16)2-10(21)22/h5-8H,1-4,15-16H2,(H,17,23)(H,18,24)(H,19,20)(H,21,22)(H,25,26)(H,27,28)/t5?,6?,7-,8-/m0/s1.

What are the key properties of 3-amino-4-[[(1R)-2-[[(2R)-2-[(2-amino-3-carboxypropanoyl)amino]-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-4-oxobutanoic acid?

3-amino-4-[[(1R)-2-[[(2R)-2-[(2-amino-3-carboxypropanoyl)amino]-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-4-oxobutanoic acid has a molecular weight of 470.48 g/mol, XLogP of -2.89, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[(1R)-2-[[(2R)-2-[(2-amino-3-carboxypropanoyl)amino]-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 88506770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).