(2S)-2-amino-3-hydroxypropanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid)

C27H42N4O9 — CID 68665630

About (2S)-2-amino-3-hydroxypropanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid)

(2S)-2-amino-3-hydroxypropanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid) (PubChem CID 68665630) has the molecular formula C27H42N4O9 and a molecular weight of 566.65 g/mol. Its IUPAC name is (2S)-2-amino-3-hydroxypropanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid).

Molecular Properties

• Compound Name: (2S)-2-amino-3-hydroxypropanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid)
• PubChem CID: 68665630
• Molecular Formula: C27H42N4O9
• Molecular Weight: 566.65 g/mol
• Exact Mass: 566.30
• IUPAC Name: (2S)-2-amino-3-hydroxypropanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid)
• SMILES: CC[C@H](C)[C@H](N)C(=O)O.N[C@@H](CO)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/2C9H11NO2.C6H13NO2.C3H7NO3/c2*10-8(9(11)12)6-7-4-2-1-3-5-7;1-3-4(2)5(7)6(8)9;4-2(1-5)3(6)7/h2*1-5,8H,6,10H2,(H,11,12);4-5H,3,7H2,1-2H3,(H,8,9);2,5H,1,4H2,(H,6,7)/t2*8-;4-,5-;2-/m0000/s1
• InChIKey: RBZKGYIIQBNHLI-UHMWISNRSA-N
• XLogP: 0.12
• TPSA: 273.51 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-hydroxypropanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid)?

The IUPAC name of (2S)-2-amino-3-hydroxypropanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid) (CID 68665630) is (2S)-2-amino-3-hydroxypropanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid).

What is the SMILES notation for (2S)-2-amino-3-hydroxypropanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid)?

The canonical SMILES for (2S)-2-amino-3-hydroxypropanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid) is CC[C@H](C)[C@H](N)C(=O)O.N[C@@H](CO)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-hydroxypropanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid)?

The InChIKey is RBZKGYIIQBNHLI-UHMWISNRSA-N. The full InChI is InChI=1S/2C9H11NO2.C6H13NO2.C3H7NO3/c2*10-8(9(11)12)6-7-4-2-1-3-5-7;1-3-4(2)5(7)6(8)9;4-2(1-5)3(6)7/h2*1-5,8H,6,10H2,(H,11,12);4-5H,3,7H2,1-2H3,(H,8,9);2,5H,1,4H2,(H,6,7)/t2*8-;4-,5-;2-/m0000/s1.

What are the key properties of (2S)-2-amino-3-hydroxypropanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid)?

(2S)-2-amino-3-hydroxypropanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid) has a molecular weight of 566.65 g/mol, XLogP of 0.12, 11 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-hydroxypropanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid) is sourced from PubChem (CID 68665630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).