2-[2-[2-(2-aminopropanoylamino)propanoylamino]propanoylamino]-3-hydroxypropanoic acid

C12H22N4O6 — CID 18232597

IUPAC2-[2-[2-(2-aminopropanoylamino)propanoylamino]propanoylamino]-3-hydroxypropanoic acid
SMILESCC(N)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C12H22N4O6/c1-5(13)9(18)14-6(2)10(19)15-7(3)11(20)16-8(4-17)12(21)22/h5-8,17H,4,13H2,1-3H3,(H,14,18)(H,15,19)(H,16,20)(H,21,22)
InChIKeyCKAPPXBMIVQTMA-UHFFFAOYSA-N
MW318.33 g/mol
LogP-3.10
Rot. Bonds8

About 2-[2-[2-(2-aminopropanoylamino)propanoylamino]propanoylamino]-3-hydroxypropanoic acid

2-[2-[2-(2-aminopropanoylamino)propanoylamino]propanoylamino]-3-hydroxypropanoic acid (PubChem CID 18232597) has the molecular formula C12H22N4O6 and a molecular weight of 318.33 g/mol. Its IUPAC name is 2-[2-[2-(2-aminopropanoylamino)propanoylamino]propanoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[2-[2-(2-aminopropanoylamino)propanoylamino]propanoylamino]-3-hydroxypropanoic acid
PubChem CID18232597
Molecular FormulaC12H22N4O6
Molecular Weight318.33 g/mol
Exact Mass318.15
IUPAC Name2-[2-[2-(2-aminopropanoylamino)propanoylamino]propanoylamino]-3-hydroxypropanoic acid
SMILESCC(N)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C12H22N4O6/c1-5(13)9(18)14-6(2)10(19)15-7(3)11(20)16-8(4-17)12(21)22/h5-8,17H,4,13H2,1-3H3,(H,14,18)(H,15,19)(H,16,20)(H,21,22)
InChIKeyCKAPPXBMIVQTMA-UHFFFAOYSA-N
XLogP-3.10
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.33
LogP ≤ 5-3.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
CID 175876842
2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18232677
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 71350639
2-[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]propanoylamino]propanoic acid
CID 18238530
2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 18232887
2-[[5-amino-2-[2-(2-aminopropanoylamino)propanoylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18232717
2-[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid
CID 18234174
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246522
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 5478841
(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 92840389
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 101209600
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 16758239

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-aminopropanoylamino)propanoylamino]propanoylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[2-[2-(2-aminopropanoylamino)propanoylamino]propanoylamino]-3-hydroxypropanoic acid (CID 18232597) is 2-[2-[2-(2-aminopropanoylamino)propanoylamino]propanoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[2-[2-(2-aminopropanoylamino)propanoylamino]propanoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[2-[2-(2-aminopropanoylamino)propanoylamino]propanoylamino]-3-hydroxypropanoic acid is CC(N)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[2-[2-(2-aminopropanoylamino)propanoylamino]propanoylamino]-3-hydroxypropanoic acid?
The InChIKey is CKAPPXBMIVQTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O6/c1-5(13)9(18)14-6(2)10(19)15-7(3)11(20)16-8(4-17)12(21)22/h5-8,17H,4,13H2,1-3H3,(H,14,18)(H,15,19)(H,16,20)(H,21,22).
What are the key properties of 2-[2-[2-(2-aminopropanoylamino)propanoylamino]propanoylamino]-3-hydroxypropanoic acid?
2-[2-[2-(2-aminopropanoylamino)propanoylamino]propanoylamino]-3-hydroxypropanoic acid has a molecular weight of 318.33 g/mol, XLogP of -3.10, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-aminopropanoylamino)propanoylamino]propanoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18232597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).