2-[[(2S)-1-[(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid

C15H25N5O6S2 — CID 71404041

About 2-[[(2S)-1-[(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid

2-[[(2S)-1-[(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid (PubChem CID 71404041) has the molecular formula C15H25N5O6S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 2-[[(2S)-1-[(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-1-[(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
• PubChem CID: 71404041
• Molecular Formula: C15H25N5O6S2
• Molecular Weight: 435.53 g/mol
• Exact Mass: 435.12
• IUPAC Name: 2-[[(2S)-1-[(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
• SMILES: NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O
• InChI: InChI=1S/C15H25N5O6S2/c16-4-11(21)18-8(6-27)13(24)19-9(7-28)15(26)20-3-1-2-10(20)14(25)17-5-12(22)23/h8-10,27-28H,1-7,16H2,(H,17,25)(H,18,21)(H,19,24)(H,22,23)/t8-,9-,10-/m0/s1
• InChIKey: XZTYXRYHSPXFAJ-GUBZILKMSA-N
• XLogP: -3.03
• TPSA: 170.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.53
LogP ≤ 5	-3.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-1-[(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid (CID 71404041) is 2-[[(2S)-1-[(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-1-[(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-1-[(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid is NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-1-[(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?

The InChIKey is XZTYXRYHSPXFAJ-GUBZILKMSA-N. The full InChI is InChI=1S/C15H25N5O6S2/c16-4-11(21)18-8(6-27)13(24)19-9(7-28)15(26)20-3-1-2-10(20)14(25)17-5-12(22)23/h8-10,27-28H,1-7,16H2,(H,17,25)(H,18,21)(H,19,24)(H,22,23)/t8-,9-,10-/m0/s1.

What are the key properties of 2-[[(2S)-1-[(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?

2-[[(2S)-1-[(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid has a molecular weight of 435.53 g/mol, XLogP of -3.03, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-1-[(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 71404041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).