2-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]propanoic acid

C9H17N3O4 — CID 43467117

IUPAC2-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]propanoic acid
SMILESCC(=O)NCCNC(=O)CNC(C)C(=O)O
InChIInChI=1S/C9H17N3O4/c1-6(9(15)16)12-5-8(14)11-4-3-10-7(2)13/h6,12H,3-5H2,1-2H3,(H,10,13)(H,11,14)(H,15,16)
InChIKeyFTSRBNIDAMAFAT-UHFFFAOYSA-N
MW231.25 g/mol
LogP-1.70
Rot. Bonds7

About 2-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]propanoic acid

2-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]propanoic acid (PubChem CID 43467117) has the molecular formula C9H17N3O4 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]propanoic acid
PubChem CID43467117
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Name2-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]propanoic acid
SMILESCC(=O)NCCNC(=O)CNC(C)C(=O)O
InChIInChI=1S/C9H17N3O4/c1-6(9(15)16)12-5-8(14)11-4-3-10-7(2)13/h6,12H,3-5H2,1-2H3,(H,10,13)(H,11,14)(H,15,16)
InChIKeyFTSRBNIDAMAFAT-UHFFFAOYSA-N
XLogP-1.70
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-1.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[2-(3-methylbutylamino)-2-oxoethyl]amino]propanoic acid
CID 83194407
2-[[(2S)-butan-2-yl]amino]-N-[2-[[2-[[(2R)-butan-2-yl]amino]acetyl]amino]ethyl]acetamide
CID 26058062
2-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]-2-cyclopropylacetic acid
CID 62696946
(2R)-2-[[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]amino]propanoic acid
CID 83195053
(2S)-2-(acetamidomethylamino)propanoic acid
CID 71351158
3-(2-acetamidoethylamino)butanoic acid
CID 43552761
(2R)-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]propanoic acid
CID 83194745
2-(carboxymethylamino)propanoic acid
CID 2764308
(2S)-2-[2-(2-acetamidoethylamino)-2-oxoethoxy]propanoic acid
CID 104876100
(2S)-4-[[2-(butan-2-ylamino)acetyl]amino]-2-hydroxybutanoic acid
CID 107836312
4-(2-acetamidoethylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496269
2-[2-(2-methylpropanoylamino)ethylamino]propanoic acid
CID 66171677

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 2-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]propanoic acid (CID 43467117) is 2-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]propanoic acid is CC(=O)NCCNC(=O)CNC(C)C(=O)O.
What is the InChIKey of 2-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]propanoic acid?
The InChIKey is FTSRBNIDAMAFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4/c1-6(9(15)16)12-5-8(14)11-4-3-10-7(2)13/h6,12H,3-5H2,1-2H3,(H,10,13)(H,11,14)(H,15,16).
What are the key properties of 2-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]propanoic acid?
2-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]propanoic acid has a molecular weight of 231.25 g/mol, XLogP of -1.70, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 43467117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).