2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetic acid

C21H38N6O9 — CID 175696593

About 2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetic acid

2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetic acid (PubChem CID 175696593) has the molecular formula C21H38N6O9 and a molecular weight of 518.57 g/mol. Its IUPAC name is 2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetic acid
• PubChem CID: 175696593
• Molecular Formula: C21H38N6O9
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.27
• IUPAC Name: 2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)C(NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)NCC(=O)O
• InChI: InChI=1S/C21H38N6O9/c1-6-9(2)15(20(35)23-7-14(30)31)26-18(33)11(4)24-19(34)13(8-28)25-21(36)16(12(5)29)27-17(32)10(3)22/h9-13,15-16,28-29H,6-8,22H2,1-5H3,(H,23,35)(H,24,34)(H,25,36)(H,26,33)(H,27,32)(H,30,31)/t9-,10-,11-,12+,13-,15-,16?/m0/s1
• InChIKey: UXDUTWJFQYSZPJ-MCIKVGIESA-N
• XLogP: -4.09
• TPSA: 249.28 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	-4.09
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetic acid (CID 175696593) is 2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetic acid is CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)C(NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetic acid?

The InChIKey is UXDUTWJFQYSZPJ-MCIKVGIESA-N. The full InChI is InChI=1S/C21H38N6O9/c1-6-9(2)15(20(35)23-7-14(30)31)26-18(33)11(4)24-19(34)13(8-28)25-21(36)16(12(5)29)27-17(32)10(3)22/h9-13,15-16,28-29H,6-8,22H2,1-5H3,(H,23,35)(H,24,34)(H,25,36)(H,26,33)(H,27,32)(H,30,31)/t9-,10-,11-,12+,13-,15-,16?/m0/s1.

What are the key properties of 2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetic acid?

2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetic acid has a molecular weight of 518.57 g/mol, XLogP of -4.09, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 175696593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).