(2S)-2-amino-3-[(2S,3R)-2-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxybutanoyl]oxypropanoic acid

C13H25N3O6 — CID 57108717

IUPAC(2S)-2-amino-3-[(2S,3R)-2-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxybutanoyl]oxypropanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)O[C@H](C)[C@H](N)C(=O)OC[C@H](N)C(=O)O
InChIInChI=1S/C13H25N3O6/c1-4-6(2)9(15)13(20)22-7(3)10(16)12(19)21-5-8(14)11(17)18/h6-10H,4-5,14-16H2,1-3H3,(H,17,18)/t6-,7+,8-,9-,10-/m0/s1
InChIKeyIPWQAOKXRZPRDG-SVSWQMSJSA-N
MW319.36 g/mol
LogP-1.43
Rot. Bonds9

About (2S)-2-amino-3-[(2S,3R)-2-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxybutanoyl]oxypropanoic acid

(2S)-2-amino-3-[(2S,3R)-2-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxybutanoyl]oxypropanoic acid (PubChem CID 57108717) has the molecular formula C13H25N3O6 and a molecular weight of 319.36 g/mol. Its IUPAC name is (2S)-2-amino-3-[(2S,3R)-2-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxybutanoyl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(2S,3R)-2-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxybutanoyl]oxypropanoic acid
PubChem CID57108717
Molecular FormulaC13H25N3O6
Molecular Weight319.36 g/mol
Exact Mass319.17
IUPAC Name(2S)-2-amino-3-[(2S,3R)-2-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxybutanoyl]oxypropanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)O[C@H](C)[C@H](N)C(=O)OC[C@H](N)C(=O)O
InChIInChI=1S/C13H25N3O6/c1-4-6(2)9(15)13(20)22-7(3)10(16)12(19)21-5-8(14)11(17)18/h6-10H,4-5,14-16H2,1-3H3,(H,17,18)/t6-,7+,8-,9-,10-/m0/s1
InChIKeyIPWQAOKXRZPRDG-SVSWQMSJSA-N
XLogP-1.43
TPSA167.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 5-1.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(2S,3R)-2-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxybutanoyl]oxypropanoic acid?
The IUPAC name of (2S)-2-amino-3-[(2S,3R)-2-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxybutanoyl]oxypropanoic acid (CID 57108717) is (2S)-2-amino-3-[(2S,3R)-2-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxybutanoyl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(2S,3R)-2-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxybutanoyl]oxypropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(2S,3R)-2-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxybutanoyl]oxypropanoic acid is CC[C@H](C)[C@H](N)C(=O)O[C@H](C)[C@H](N)C(=O)OC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[(2S,3R)-2-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxybutanoyl]oxypropanoic acid?
The InChIKey is IPWQAOKXRZPRDG-SVSWQMSJSA-N. The full InChI is InChI=1S/C13H25N3O6/c1-4-6(2)9(15)13(20)22-7(3)10(16)12(19)21-5-8(14)11(17)18/h6-10H,4-5,14-16H2,1-3H3,(H,17,18)/t6-,7+,8-,9-,10-/m0/s1.
What are the key properties of (2S)-2-amino-3-[(2S,3R)-2-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxybutanoyl]oxypropanoic acid?
(2S)-2-amino-3-[(2S,3R)-2-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxybutanoyl]oxypropanoic acid has a molecular weight of 319.36 g/mol, XLogP of -1.43, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(2S,3R)-2-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxybutanoyl]oxypropanoic acid is sourced from PubChem (CID 57108717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).