(2S)-2-[[(2S)-2-[4-[(1R)-1-amino-2-hydroxypropyl]triazol-1-yl]propanoyl]amino]-3-methylbutanoic acid

C13H23N5O4 — CID 132541029

About (2S)-2-[[(2S)-2-[4-[(1R)-1-amino-2-hydroxypropyl]triazol-1-yl]propanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[4-[(1R)-1-amino-2-hydroxypropyl]triazol-1-yl]propanoyl]amino]-3-methylbutanoic acid (PubChem CID 132541029) has the molecular formula C13H23N5O4 and a molecular weight of 313.36 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[4-[(1R)-1-amino-2-hydroxypropyl]triazol-1-yl]propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[4-[(1R)-1-amino-2-hydroxypropyl]triazol-1-yl]propanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 132541029
• Molecular Formula: C13H23N5O4
• Molecular Weight: 313.36 g/mol
• Exact Mass: 313.18
• IUPAC Name: (2S)-2-[[(2S)-2-[4-[(1R)-1-amino-2-hydroxypropyl]triazol-1-yl]propanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(O)C(N)c1cn([C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)nn1
• InChI: InChI=1S/C13H23N5O4/c1-6(2)11(13(21)22)15-12(20)7(3)18-5-9(16-17-18)10(14)8(4)19/h5-8,10-11,19H,14H2,1-4H3,(H,15,20)(H,21,22)/t7-,8?,10?,11-/m0/s1
• InChIKey: APNCLJCJAVBODU-IQKNQLRQSA-N
• XLogP: -0.55
• TPSA: 143.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	313.36
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[4-[(1R)-1-amino-2-hydroxypropyl]triazol-1-yl]propanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[4-[(1R)-1-amino-2-hydroxypropyl]triazol-1-yl]propanoyl]amino]-3-methylbutanoic acid (CID 132541029) is (2S)-2-[[(2S)-2-[4-[(1R)-1-amino-2-hydroxypropyl]triazol-1-yl]propanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[4-[(1R)-1-amino-2-hydroxypropyl]triazol-1-yl]propanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[4-[(1R)-1-amino-2-hydroxypropyl]triazol-1-yl]propanoyl]amino]-3-methylbutanoic acid is CC(O)C(N)c1cn([C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)nn1.

What is the InChIKey of (2S)-2-[[(2S)-2-[4-[(1R)-1-amino-2-hydroxypropyl]triazol-1-yl]propanoyl]amino]-3-methylbutanoic acid?

The InChIKey is APNCLJCJAVBODU-IQKNQLRQSA-N. The full InChI is InChI=1S/C13H23N5O4/c1-6(2)11(13(21)22)15-12(20)7(3)18-5-9(16-17-18)10(14)8(4)19/h5-8,10-11,19H,14H2,1-4H3,(H,15,20)(H,21,22)/t7-,8?,10?,11-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[4-[(1R)-1-amino-2-hydroxypropyl]triazol-1-yl]propanoyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(2S)-2-[4-[(1R)-1-amino-2-hydroxypropyl]triazol-1-yl]propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 313.36 g/mol, XLogP of -0.55, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[4-[(1R)-1-amino-2-hydroxypropyl]triazol-1-yl]propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 132541029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).