(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoic acid

C9H17N3O5 — CID 145455689

IUPAC(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](NC(=O)CN)[C@@H](C)O)C(=O)O
InChIInChI=1S/C9H17N3O5/c1-4(9(16)17)11-8(15)7(5(2)13)12-6(14)3-10/h4-5,7,13H,3,10H2,1-2H3,(H,11,15)(H,12,14)(H,16,17)/t4-,5+,7-/m0/s1
InChIKeyFFJQHWKSGAWSTJ-BFHQHQDPSA-N
MW247.25 g/mol
LogP-2.60
Rot. Bonds6

About (2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoic acid

(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoic acid (PubChem CID 145455689) has the molecular formula C9H17N3O5 and a molecular weight of 247.25 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoic acid
PubChem CID145455689
Molecular FormulaC9H17N3O5
Molecular Weight247.25 g/mol
Exact Mass247.12
IUPAC Name(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](NC(=O)CN)[C@@H](C)O)C(=O)O
InChIInChI=1S/C9H17N3O5/c1-4(9(16)17)11-8(15)7(5(2)13)12-6(14)3-10/h4-5,7,13H,3,10H2,1-2H3,(H,11,15)(H,12,14)(H,16,17)/t4-,5+,7-/m0/s1
InChIKeyFFJQHWKSGAWSTJ-BFHQHQDPSA-N
XLogP-2.60
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 5-2.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoic acid (CID 145455689) is (2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@@H](NC(=O)CN)[C@@H](C)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoic acid?
The InChIKey is FFJQHWKSGAWSTJ-BFHQHQDPSA-N. The full InChI is InChI=1S/C9H17N3O5/c1-4(9(16)17)11-8(15)7(5(2)13)12-6(14)3-10/h4-5,7,13H,3,10H2,1-2H3,(H,11,15)(H,12,14)(H,16,17)/t4-,5+,7-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoic acid?
(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoic acid has a molecular weight of 247.25 g/mol, XLogP of -2.60, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoic acid is sourced from PubChem (CID 145455689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).