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

C12H23N3O6 — CID 145459053

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

(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 145459053) has the molecular formula C12H23N3O6 and a molecular weight of 305.33 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 145459053
• Molecular Formula: C12H23N3O6
• Molecular Weight: 305.33 g/mol
• Exact Mass: 305.16
• IUPAC Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CC(C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C12H23N3O6/c1-5(2)8(13)10(18)15-9(6(3)17)11(19)14-7(4-16)12(20)21/h5-9,16-17H,4,13H2,1-3H3,(H,14,19)(H,15,18)(H,20,21)/t6-,7+,8+,9+/m1/s1
• InChIKey: OFTXTCGQJXTNQS-XGEHTFHBSA-N
• XLogP: -2.60
• TPSA: 161.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	305.33
LogP ≤ 5	-2.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid (CID 145459053) is (2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid.

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

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

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

The InChIKey is OFTXTCGQJXTNQS-XGEHTFHBSA-N. The full InChI is InChI=1S/C12H23N3O6/c1-5(2)8(13)10(18)15-9(6(3)17)11(19)14-7(4-16)12(20)21/h5-9,16-17H,4,13H2,1-3H3,(H,14,19)(H,15,18)(H,20,21)/t6-,7+,8+,9+/m1/s1.

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

(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 305.33 g/mol, XLogP of -2.60, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 145459053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).