(2S)-2-[2-[2-[2-(1-carboxyethylideneamino)ethylamino]ethylamino]ethylamino]propanoic acid

C12H24N4O4 — CID 139157707

IUPAC(2S)-2-[2-[2-[2-(1-carboxyethylideneamino)ethylamino]ethylamino]ethylamino]propanoic acid
SMILESC/C(=N\CCNCCNCCN[C@@H](C)C(=O)O)C(=O)O
InChIInChI=1S/C12H24N4O4/c1-9(11(17)18)15-7-5-13-3-4-14-6-8-16-10(2)12(19)20/h9,13-15H,3-8H2,1-2H3,(H,17,18)(H,19,20)/b16-10+/t9-/m0/s1
InChIKeyCLFPVQLVGNKVAL-RKMZRFOKSA-N
MW288.35 g/mol
LogP-1.23
Rot. Bonds12

About (2S)-2-[2-[2-[2-(1-carboxyethylideneamino)ethylamino]ethylamino]ethylamino]propanoic acid

(2S)-2-[2-[2-[2-(1-carboxyethylideneamino)ethylamino]ethylamino]ethylamino]propanoic acid (PubChem CID 139157707) has the molecular formula C12H24N4O4 and a molecular weight of 288.35 g/mol. Its IUPAC name is (2S)-2-[2-[2-[2-(1-carboxyethylideneamino)ethylamino]ethylamino]ethylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[2-[2-(1-carboxyethylideneamino)ethylamino]ethylamino]ethylamino]propanoic acid
PubChem CID139157707
Molecular FormulaC12H24N4O4
Molecular Weight288.35 g/mol
Exact Mass288.18
IUPAC Name(2S)-2-[2-[2-[2-(1-carboxyethylideneamino)ethylamino]ethylamino]ethylamino]propanoic acid
SMILESC/C(=N\CCNCCNCCN[C@@H](C)C(=O)O)C(=O)O
InChIInChI=1S/C12H24N4O4/c1-9(11(17)18)15-7-5-13-3-4-14-6-8-16-10(2)12(19)20/h9,13-15H,3-8H2,1-2H3,(H,17,18)(H,19,20)/b16-10+/t9-/m0/s1
InChIKeyCLFPVQLVGNKVAL-RKMZRFOKSA-N
XLogP-1.23
TPSA123.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 5-1.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-((1-Carboxyethyl)amino)ethyl)alanine
CID 414433
N,N'-1,2-ethanediylbisalanine
CID 91244597
2-[2-(1-Carboxyethylamino)ethylamino]propanoic acid;hydrobromide
CID 54601331
2-[4-(1-Carboxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 9796996
2-[2-[Bis(1-carboxyethyl)amino]ethylamino]propanoic acid
CID 13908198
(2S)-2-[2-(1-carboxyethylamino)ethylamino]propanoic acid
CID 53470770
2-[7-(1-Carboxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 54397260
2-[2-[2-Aminoethyl-[2-(1-carboxyethylideneamino)ethyl]amino]ethylimino]propanoic acid
CID 57032577
2-(1,4,7,10-Tetrazacyclododec-1-yl)propanoic acid
CID 58654631
2-[7-(Carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 69849546
2-[1-Carboxyethyl-[2-(carboxymethylamino)ethyl]amino]propanoic acid
CID 88330781
2-[2-[2-(Carboxymethylamino)ethylamino]ethylamino]propanoic acid
CID 140992208

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[2-[2-(1-carboxyethylideneamino)ethylamino]ethylamino]ethylamino]propanoic acid?
The IUPAC name of (2S)-2-[2-[2-[2-(1-carboxyethylideneamino)ethylamino]ethylamino]ethylamino]propanoic acid (CID 139157707) is (2S)-2-[2-[2-[2-(1-carboxyethylideneamino)ethylamino]ethylamino]ethylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[2-[2-[2-(1-carboxyethylideneamino)ethylamino]ethylamino]ethylamino]propanoic acid?
The canonical SMILES for (2S)-2-[2-[2-[2-(1-carboxyethylideneamino)ethylamino]ethylamino]ethylamino]propanoic acid is C/C(=N\CCNCCNCCN[C@@H](C)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[2-[2-[2-(1-carboxyethylideneamino)ethylamino]ethylamino]ethylamino]propanoic acid?
The InChIKey is CLFPVQLVGNKVAL-RKMZRFOKSA-N. The full InChI is InChI=1S/C12H24N4O4/c1-9(11(17)18)15-7-5-13-3-4-14-6-8-16-10(2)12(19)20/h9,13-15H,3-8H2,1-2H3,(H,17,18)(H,19,20)/b16-10+/t9-/m0/s1.
What are the key properties of (2S)-2-[2-[2-[2-(1-carboxyethylideneamino)ethylamino]ethylamino]ethylamino]propanoic acid?
(2S)-2-[2-[2-[2-(1-carboxyethylideneamino)ethylamino]ethylamino]ethylamino]propanoic acid has a molecular weight of 288.35 g/mol, XLogP of -1.23, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[2-[2-(1-carboxyethylideneamino)ethylamino]ethylamino]ethylamino]propanoic acid is sourced from PubChem (CID 139157707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).