4-[2-[2-aminoethyl-[2-(3-carboxypropanoylamino)ethyl]amino]ethylamino]-4-oxobutanoic acid

C14H26N4O6 — CID 22986539

IUPAC4-[2-[2-aminoethyl-[2-(3-carboxypropanoylamino)ethyl]amino]ethylamino]-4-oxobutanoic acid
SMILESNCCN(CCNC(=O)CCC(=O)O)CCNC(=O)CCC(=O)O
InChIInChI=1S/C14H26N4O6/c15-5-8-18(9-6-16-11(19)1-3-13(21)22)10-7-17-12(20)2-4-14(23)24/h1-10,15H2,(H,16,19)(H,17,20)(H,21,22)(H,23,24)
InChIKeyLGFTWKZCOXPBEB-UHFFFAOYSA-N
MW346.38 g/mol
LogP-1.79
Rot. Bonds14

About 4-[2-[2-aminoethyl-[2-(3-carboxypropanoylamino)ethyl]amino]ethylamino]-4-oxobutanoic acid

4-[2-[2-aminoethyl-[2-(3-carboxypropanoylamino)ethyl]amino]ethylamino]-4-oxobutanoic acid (PubChem CID 22986539) has the molecular formula C14H26N4O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is 4-[2-[2-aminoethyl-[2-(3-carboxypropanoylamino)ethyl]amino]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[2-aminoethyl-[2-(3-carboxypropanoylamino)ethyl]amino]ethylamino]-4-oxobutanoic acid
PubChem CID22986539
Molecular FormulaC14H26N4O6
Molecular Weight346.38 g/mol
Exact Mass346.19
IUPAC Name4-[2-[2-aminoethyl-[2-(3-carboxypropanoylamino)ethyl]amino]ethylamino]-4-oxobutanoic acid
SMILESNCCN(CCNC(=O)CCC(=O)O)CCNC(=O)CCC(=O)O
InChIInChI=1S/C14H26N4O6/c15-5-8-18(9-6-16-11(19)1-3-13(21)22)10-7-17-12(20)2-4-14(23)24/h1-10,15H2,(H,16,19)(H,17,20)(H,21,22)(H,23,24)
InChIKeyLGFTWKZCOXPBEB-UHFFFAOYSA-N
XLogP-1.79
TPSA162.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 5-1.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

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3-((1-Carbamoylpropyl)carbamoyl)propanoic acid
CID 129850692
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CID 85652585
Butanoic acid, 4-(butylamino)-4-oxo-
CID 244664
N-(5-Amino-pentyl)-succinamic acid
CID 12235402
4-Oxo-4-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]butanoic acid
CID 102048464

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-aminoethyl-[2-(3-carboxypropanoylamino)ethyl]amino]ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[2-aminoethyl-[2-(3-carboxypropanoylamino)ethyl]amino]ethylamino]-4-oxobutanoic acid (CID 22986539) is 4-[2-[2-aminoethyl-[2-(3-carboxypropanoylamino)ethyl]amino]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[2-aminoethyl-[2-(3-carboxypropanoylamino)ethyl]amino]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[2-aminoethyl-[2-(3-carboxypropanoylamino)ethyl]amino]ethylamino]-4-oxobutanoic acid is NCCN(CCNC(=O)CCC(=O)O)CCNC(=O)CCC(=O)O.
What is the InChIKey of 4-[2-[2-aminoethyl-[2-(3-carboxypropanoylamino)ethyl]amino]ethylamino]-4-oxobutanoic acid?
The InChIKey is LGFTWKZCOXPBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O6/c15-5-8-18(9-6-16-11(19)1-3-13(21)22)10-7-17-12(20)2-4-14(23)24/h1-10,15H2,(H,16,19)(H,17,20)(H,21,22)(H,23,24).
What are the key properties of 4-[2-[2-aminoethyl-[2-(3-carboxypropanoylamino)ethyl]amino]ethylamino]-4-oxobutanoic acid?
4-[2-[2-aminoethyl-[2-(3-carboxypropanoylamino)ethyl]amino]ethylamino]-4-oxobutanoic acid has a molecular weight of 346.38 g/mol, XLogP of -1.79, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-aminoethyl-[2-(3-carboxypropanoylamino)ethyl]amino]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 22986539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).