(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoic acid

C20H37N5O7 — CID 175702732

About (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 175702732) has the molecular formula C20H37N5O7 and a molecular weight of 459.54 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 175702732
• Molecular Formula: C20H37N5O7
• Molecular Weight: 459.54 g/mol
• Exact Mass: 459.27
• IUPAC Name: (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC[C@H](C)[C@H](N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C
• InChI: InChI=1S/C20H37N5O7/c1-7-10(4)14(21)18(29)22-8-13(27)24-15(9(2)3)19(30)23-11(5)17(28)25-16(12(6)26)20(31)32/h9-12,14-16,26H,7-8,21H2,1-6H3,(H,22,29)(H,23,30)(H,24,27)(H,25,28)(H,31,32)/t10-,11-,12+,14-,15-,16-/m0/s1
• InChIKey: CZAOIANXTLPWEP-IWTWBQIESA-N
• XLogP: -1.93
• TPSA: 199.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.54
LogP ≤ 5	-1.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoic acid (CID 175702732) is (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoic acid.

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

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

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

The InChIKey is CZAOIANXTLPWEP-IWTWBQIESA-N. The full InChI is InChI=1S/C20H37N5O7/c1-7-10(4)14(21)18(29)22-8-13(27)24-15(9(2)3)19(30)23-11(5)17(28)25-16(12(6)26)20(31)32/h9-12,14-16,26H,7-8,21H2,1-6H3,(H,22,29)(H,23,30)(H,24,27)(H,25,28)(H,31,32)/t10-,11-,12+,14-,15-,16-/m0/s1.

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

(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 459.54 g/mol, XLogP of -1.93, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 175702732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).