2-[2-[2-(carboxymethylamino)ethylamino]ethylamino]-4-(diethylamino)-4-oxobutanoic acid

C14H28N4O5 — CID 21468396

IUPAC2-[2-[2-(carboxymethylamino)ethylamino]ethylamino]-4-(diethylamino)-4-oxobutanoic acid
SMILESCCN(CC)C(=O)CC(NCCNCCNCC(=O)O)C(=O)O
InChIInChI=1S/C14H28N4O5/c1-3-18(4-2)12(19)9-11(14(22)23)17-8-7-15-5-6-16-10-13(20)21/h11,15-17H,3-10H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyNKQVOOVRCKLZLV-UHFFFAOYSA-N
MW332.40 g/mol
LogP-1.45
Rot. Bonds14

About 2-[2-[2-(carboxymethylamino)ethylamino]ethylamino]-4-(diethylamino)-4-oxobutanoic acid

2-[2-[2-(carboxymethylamino)ethylamino]ethylamino]-4-(diethylamino)-4-oxobutanoic acid (PubChem CID 21468396) has the molecular formula C14H28N4O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-[2-[2-(carboxymethylamino)ethylamino]ethylamino]-4-(diethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[2-[2-(carboxymethylamino)ethylamino]ethylamino]-4-(diethylamino)-4-oxobutanoic acid
PubChem CID21468396
Molecular FormulaC14H28N4O5
Molecular Weight332.40 g/mol
Exact Mass332.21
IUPAC Name2-[2-[2-(carboxymethylamino)ethylamino]ethylamino]-4-(diethylamino)-4-oxobutanoic acid
SMILESCCN(CC)C(=O)CC(NCCNCCNCC(=O)O)C(=O)O
InChIInChI=1S/C14H28N4O5/c1-3-18(4-2)12(19)9-11(14(22)23)17-8-7-15-5-6-16-10-13(20)21/h11,15-17H,3-10H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyNKQVOOVRCKLZLV-UHFFFAOYSA-N
XLogP-1.45
TPSA131.00 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 5-1.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(1-carboxypropan-2-ylamino)ethylamino]ethylamino]butanedioic acid
CID 59510977
2-[[4-(diethylamino)-4-oxobutyl]amino]acetic acid
CID 43465984
methyl 4-(diethylamino)-2-methyl-4-oxobutanoate
CID 66561990
N,N-diethyl-2-(propylamino)acetamide
CID 15103931
4-(diethylamino)-2-ethyl-4-oxobutanoic acid
CID 112515205
2-[[2-(diethylamino)-2-oxoethyl]amino]-N,N-diethylacetamide
CID 56638226
N',N'-diethyl-2-(methylamino)butanediamide
CID 12695982
2-[2-[2-(hexadecylamino)ethylamino]ethylamino]acetic acid
CID 10091506
2-[[2-(diethylamino)-2-oxoethyl]carbamoylamino]butanoic acid
CID 113363699
2-[2-[(1-carboxy-3-oxopropan-2-yl)amino]ethylamino]butanedioic acid
CID 144764828
2-(decylamino)butanedioic acid
CID 11162902
2-[2-(carboxyamino)ethylamino]acetic acid
CID 130335406

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(carboxymethylamino)ethylamino]ethylamino]-4-(diethylamino)-4-oxobutanoic acid?
The IUPAC name of 2-[2-[2-(carboxymethylamino)ethylamino]ethylamino]-4-(diethylamino)-4-oxobutanoic acid (CID 21468396) is 2-[2-[2-(carboxymethylamino)ethylamino]ethylamino]-4-(diethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 2-[2-[2-(carboxymethylamino)ethylamino]ethylamino]-4-(diethylamino)-4-oxobutanoic acid?
The canonical SMILES for 2-[2-[2-(carboxymethylamino)ethylamino]ethylamino]-4-(diethylamino)-4-oxobutanoic acid is CCN(CC)C(=O)CC(NCCNCCNCC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[2-(carboxymethylamino)ethylamino]ethylamino]-4-(diethylamino)-4-oxobutanoic acid?
The InChIKey is NKQVOOVRCKLZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O5/c1-3-18(4-2)12(19)9-11(14(22)23)17-8-7-15-5-6-16-10-13(20)21/h11,15-17H,3-10H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-[2-[2-(carboxymethylamino)ethylamino]ethylamino]-4-(diethylamino)-4-oxobutanoic acid?
2-[2-[2-(carboxymethylamino)ethylamino]ethylamino]-4-(diethylamino)-4-oxobutanoic acid has a molecular weight of 332.40 g/mol, XLogP of -1.45, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(carboxymethylamino)ethylamino]ethylamino]-4-(diethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 21468396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).