(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]propanoic acid

C18H33N5O7 — CID 56682045

About (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 56682045) has the molecular formula C18H33N5O7 and a molecular weight of 431.49 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]propanoic acid
• PubChem CID: 56682045
• Molecular Formula: C18H33N5O7
• Molecular Weight: 431.49 g/mol
• Exact Mass: 431.24
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]propanoic acid
• SMILES: CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C18H33N5O7/c1-7(2)12(19)16(27)20-9(4)15(26)23-13(11(6)24)17(28)21-8(3)14(25)22-10(5)18(29)30/h7-13,24H,19H2,1-6H3,(H,20,27)(H,21,28)(H,22,25)(H,23,26)(H,29,30)/t8-,9-,10-,11+,12-,13-/m0/s1
• InChIKey: ONSUKXKWMBCVEZ-PJGZEUCASA-N
• XLogP: -2.57
• TPSA: 199.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.49
LogP ≤ 5	-2.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]propanoic acid (CID 56682045) is (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]propanoic acid is CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]propanoic acid?

The InChIKey is ONSUKXKWMBCVEZ-PJGZEUCASA-N. The full InChI is InChI=1S/C18H33N5O7/c1-7(2)12(19)16(27)20-9(4)15(26)23-13(11(6)24)17(28)21-8(3)14(25)22-10(5)18(29)30/h7-13,24H,19H2,1-6H3,(H,20,27)(H,21,28)(H,22,25)(H,23,26)(H,29,30)/t8-,9-,10-,11+,12-,13-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 431.49 g/mol, XLogP of -2.57, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 56682045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).