2-[[2-(2-aminopropanoylamino)acetyl]amino]acetic acid;hydrate

C7H15N3O5 — CID 86146096

IUPAC2-[[2-(2-aminopropanoylamino)acetyl]amino]acetic acid;hydrate
SMILESCC(N)C(=O)NCC(=O)NCC(=O)O.O
InChIInChI=1S/C7H13N3O4.H2O/c1-4(8)7(14)10-2-5(11)9-3-6(12)13;/h4H,2-3,8H2,1H3,(H,9,11)(H,10,14)(H,12,13);1H2
InChIKeyMXADFJXLUYOTCG-UHFFFAOYSA-N
MW221.21 g/mol
LogP-3.17
Rot. Bonds5

About 2-[[2-(2-aminopropanoylamino)acetyl]amino]acetic acid;hydrate

2-[[2-(2-aminopropanoylamino)acetyl]amino]acetic acid;hydrate (PubChem CID 86146096) has the molecular formula C7H15N3O5 and a molecular weight of 221.21 g/mol. Its IUPAC name is 2-[[2-(2-aminopropanoylamino)acetyl]amino]acetic acid;hydrate.

Molecular Properties

Compound Name2-[[2-(2-aminopropanoylamino)acetyl]amino]acetic acid;hydrate
PubChem CID86146096
Molecular FormulaC7H15N3O5
Molecular Weight221.21 g/mol
Exact Mass221.10
IUPAC Name2-[[2-(2-aminopropanoylamino)acetyl]amino]acetic acid;hydrate
SMILESCC(N)C(=O)NCC(=O)NCC(=O)O.O
InChIInChI=1S/C7H13N3O4.H2O/c1-4(8)7(14)10-2-5(11)9-3-6(12)13;/h4H,2-3,8H2,1H3,(H,9,11)(H,10,14)(H,12,13);1H2
InChIKeyMXADFJXLUYOTCG-UHFFFAOYSA-N
XLogP-3.17
TPSA153.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 5-3.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetic acid
CID 7004847
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]butanedioic acid
CID 18235506
2-[[2-[[2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 10121570
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 18235518
2-[[4-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18235414
2-[[2-(2-aminopropanoylamino)acetyl]amino]butanedioic acid
CID 18218381
2-[2-[[2-[[2-[2-(2-aminopropanoylamino)propanoylamino]acetyl]amino]acetyl]amino]propanoylamino]propanoic acid
CID 22008190
4-amino-2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18235505
2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetic acid
CID 6993111
2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 175727902
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]acetic acid
CID 22652225
2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 100953040

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-aminopropanoylamino)acetyl]amino]acetic acid;hydrate?
The IUPAC name of 2-[[2-(2-aminopropanoylamino)acetyl]amino]acetic acid;hydrate (CID 86146096) is 2-[[2-(2-aminopropanoylamino)acetyl]amino]acetic acid;hydrate.
What is the SMILES notation for 2-[[2-(2-aminopropanoylamino)acetyl]amino]acetic acid;hydrate?
The canonical SMILES for 2-[[2-(2-aminopropanoylamino)acetyl]amino]acetic acid;hydrate is CC(N)C(=O)NCC(=O)NCC(=O)O.O.
What is the InChIKey of 2-[[2-(2-aminopropanoylamino)acetyl]amino]acetic acid;hydrate?
The InChIKey is MXADFJXLUYOTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O4.H2O/c1-4(8)7(14)10-2-5(11)9-3-6(12)13;/h4H,2-3,8H2,1H3,(H,9,11)(H,10,14)(H,12,13);1H2.
What are the key properties of 2-[[2-(2-aminopropanoylamino)acetyl]amino]acetic acid;hydrate?
2-[[2-(2-aminopropanoylamino)acetyl]amino]acetic acid;hydrate has a molecular weight of 221.21 g/mol, XLogP of -3.17, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-aminopropanoylamino)acetyl]amino]acetic acid;hydrate is sourced from PubChem (CID 86146096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).