2-[[2-(2-aminopropanoylamino)acetyl]amino]butanedioic acid

C9H15N3O6 — CID 18218381

IUPAC2-[[2-(2-aminopropanoylamino)acetyl]amino]butanedioic acid
SMILESCC(N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C9H15N3O6/c1-4(10)8(16)11-3-6(13)12-5(9(17)18)2-7(14)15/h4-5H,2-3,10H2,1H3,(H,11,16)(H,12,13)(H,14,15)(H,17,18)
InChIKeyMPLOSMWGDNJSEV-UHFFFAOYSA-N
MW261.23 g/mol
LogP-2.51
Rot. Bonds7

About 2-[[2-(2-aminopropanoylamino)acetyl]amino]butanedioic acid

2-[[2-(2-aminopropanoylamino)acetyl]amino]butanedioic acid (PubChem CID 18218381) has the molecular formula C9H15N3O6 and a molecular weight of 261.23 g/mol. Its IUPAC name is 2-[[2-(2-aminopropanoylamino)acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-(2-aminopropanoylamino)acetyl]amino]butanedioic acid
PubChem CID18218381
Molecular FormulaC9H15N3O6
Molecular Weight261.23 g/mol
Exact Mass261.10
IUPAC Name2-[[2-(2-aminopropanoylamino)acetyl]amino]butanedioic acid
SMILESCC(N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C9H15N3O6/c1-4(10)8(16)11-3-6(13)12-5(9(17)18)2-7(14)15/h4-5H,2-3,10H2,1H3,(H,11,16)(H,12,13)(H,14,15)(H,17,18)
InChIKeyMPLOSMWGDNJSEV-UHFFFAOYSA-N
XLogP-2.51
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 5-2.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]butanedioic acid
CID 18235506
2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]butanedioic acid
CID 18234317
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]acetyl]amino]butanedioic acid
CID 18239072
4-amino-2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18235505
(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]pentanedioic acid
CID 145453586
(2S)-6-amino-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]hexanoic acid
CID 14299171
2-[[4-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18235414
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18294270
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 22705426
4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18240265
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18235436
2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 18234318

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-aminopropanoylamino)acetyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-(2-aminopropanoylamino)acetyl]amino]butanedioic acid (CID 18218381) is 2-[[2-(2-aminopropanoylamino)acetyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-(2-aminopropanoylamino)acetyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-(2-aminopropanoylamino)acetyl]amino]butanedioic acid is CC(N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-(2-aminopropanoylamino)acetyl]amino]butanedioic acid?
The InChIKey is MPLOSMWGDNJSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O6/c1-4(10)8(16)11-3-6(13)12-5(9(17)18)2-7(14)15/h4-5H,2-3,10H2,1H3,(H,11,16)(H,12,13)(H,14,15)(H,17,18).
What are the key properties of 2-[[2-(2-aminopropanoylamino)acetyl]amino]butanedioic acid?
2-[[2-(2-aminopropanoylamino)acetyl]amino]butanedioic acid has a molecular weight of 261.23 g/mol, XLogP of -2.51, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-aminopropanoylamino)acetyl]amino]butanedioic acid is sourced from PubChem (CID 18218381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).