2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid

C23H35N5O7S2 — CID 175703717

About 2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid

2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid (PubChem CID 175703717) has the molecular formula C23H35N5O7S2 and a molecular weight of 557.70 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
• PubChem CID: 175703717
• Molecular Formula: C23H35N5O7S2
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.20
• IUPAC Name: 2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
• SMILES: CSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
• InChI: InChI=1S/C23H35N5O7S2/c1-13(29)19(24)23(35)28-17(12-36)22(34)26-15(8-9-37-2)21(33)27-16(20(32)25-11-18(30)31)10-14-6-4-3-5-7-14/h3-7,13,15-17,19,29,36H,8-12,24H2,1-2H3,(H,25,32)(H,26,34)(H,27,33)(H,28,35)(H,30,31)/t13-,15+,16+,17+,19+/m1/s1
• InChIKey: AZBFKNIDRFNIAD-LVJIXASFSA-N
• XLogP: -1.72
• TPSA: 199.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	-1.72
H-Bond Donors ≤ 5	8
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-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid (CID 175703717) is 2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid is CSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?

The InChIKey is AZBFKNIDRFNIAD-LVJIXASFSA-N. The full InChI is InChI=1S/C23H35N5O7S2/c1-13(29)19(24)23(35)28-17(12-36)22(34)26-15(8-9-37-2)21(33)27-16(20(32)25-11-18(30)31)10-14-6-4-3-5-7-14/h3-7,13,15-17,19,29,36H,8-12,24H2,1-2H3,(H,25,32)(H,26,34)(H,27,33)(H,28,35)(H,30,31)/t13-,15+,16+,17+,19+/m1/s1.

What are the key properties of 2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?

2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid has a molecular weight of 557.70 g/mol, XLogP of -1.72, 16 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid is sourced from PubChem (CID 175703717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).