2-[[4-amino-2-[2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid

C15H26N6O8S — CID 176992724

About 2-[[4-amino-2-[2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid

2-[[4-amino-2-[2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid (PubChem CID 176992724) has the molecular formula C15H26N6O8S and a molecular weight of 450.47 g/mol. Its IUPAC name is 2-[[4-amino-2-[2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid
• PubChem CID: 176992724
• Molecular Formula: C15H26N6O8S
• Molecular Weight: 450.47 g/mol
• Exact Mass: 450.15
• IUPAC Name: 2-[[4-amino-2-[2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid
• SMILES: CC(NC(=O)C(CO)NC(=O)[C@@H](N)CS)C(=O)NC(CC(N)=O)C(=O)NCC(=O)O
• InChI: InChI=1S/C15H26N6O8S/c1-6(19-15(29)9(4-22)21-13(27)7(16)5-30)12(26)20-8(2-10(17)23)14(28)18-3-11(24)25/h6-9,22,30H,2-5,16H2,1H3,(H2,17,23)(H,18,28)(H,19,29)(H,20,26)(H,21,27)(H,24,25)/t6?,7-,8?,9?/m0/s1
• InChIKey: ZUDAQAFVYTYDIP-GIDQEGPBSA-N
• XLogP: -5.21
• TPSA: 243.04 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.47
LogP ≤ 5	-5.21
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid?

The IUPAC name of 2-[[4-amino-2-[2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid (CID 176992724) is 2-[[4-amino-2-[2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-amino-2-[2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid?

The canonical SMILES for 2-[[4-amino-2-[2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid is CC(NC(=O)C(CO)NC(=O)[C@@H](N)CS)C(=O)NC(CC(N)=O)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[4-amino-2-[2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid?

The InChIKey is ZUDAQAFVYTYDIP-GIDQEGPBSA-N. The full InChI is InChI=1S/C15H26N6O8S/c1-6(19-15(29)9(4-22)21-13(27)7(16)5-30)12(26)20-8(2-10(17)23)14(28)18-3-11(24)25/h6-9,22,30H,2-5,16H2,1H3,(H2,17,23)(H,18,28)(H,19,29)(H,20,26)(H,21,27)(H,24,25)/t6?,7-,8?,9?/m0/s1.

What are the key properties of 2-[[4-amino-2-[2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid?

2-[[4-amino-2-[2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid has a molecular weight of 450.47 g/mol, XLogP of -5.21, 13 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid is sourced from PubChem (CID 176992724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).