4-[2-[2-(carbamoylamino)ethylcarbamoylamino]ethyl]heptanoic acid

C13H26N4O4 — CID 83113037

IUPAC4-[2-[2-(carbamoylamino)ethylcarbamoylamino]ethyl]heptanoic acid
SMILESCCCC(CCNC(=O)NCCNC(N)=O)CCC(=O)O
InChIInChI=1S/C13H26N4O4/c1-2-3-10(4-5-11(18)19)6-7-16-13(21)17-9-8-15-12(14)20/h10H,2-9H2,1H3,(H,18,19)(H3,14,15,20)(H2,16,17,21)
InChIKeyCXUVUJWFTCVLAW-UHFFFAOYSA-N
MW302.38 g/mol
LogP0.63
Rot. Bonds11

About 4-[2-[2-(carbamoylamino)ethylcarbamoylamino]ethyl]heptanoic acid

4-[2-[2-(carbamoylamino)ethylcarbamoylamino]ethyl]heptanoic acid (PubChem CID 83113037) has the molecular formula C13H26N4O4 and a molecular weight of 302.38 g/mol. Its IUPAC name is 4-[2-[2-(carbamoylamino)ethylcarbamoylamino]ethyl]heptanoic acid.

Molecular Properties

Compound Name4-[2-[2-(carbamoylamino)ethylcarbamoylamino]ethyl]heptanoic acid
PubChem CID83113037
Molecular FormulaC13H26N4O4
Molecular Weight302.38 g/mol
Exact Mass302.20
IUPAC Name4-[2-[2-(carbamoylamino)ethylcarbamoylamino]ethyl]heptanoic acid
SMILESCCCC(CCNC(=O)NCCNC(N)=O)CCC(=O)O
InChIInChI=1S/C13H26N4O4/c1-2-3-10(4-5-11(18)19)6-7-16-13(21)17-9-8-15-12(14)20/h10H,2-9H2,1H3,(H,18,19)(H3,14,15,20)(H2,16,17,21)
InChIKeyCXUVUJWFTCVLAW-UHFFFAOYSA-N
XLogP0.63
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]heptanoic acid
CID 113303947
4-[2-[2-(aminomethyl)pentanoylamino]ethyl]heptanoic acid
CID 65228716
4-[2-[(2-amino-3-carboxypropanoyl)amino]ethyl]heptanoic acid
CID 64894801
4-[2-[(1-aminocyclopropanecarbonyl)amino]ethyl]heptanoic acid
CID 65459094
4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]heptanoic acid
CID 77033094
4-[2-[(1-methylcyclopentyl)carbamoylamino]ethyl]heptanoic acid
CID 64686457
4-[2-(4-methoxybutan-2-ylcarbamoylamino)ethyl]heptanoic acid
CID 64604491
4-[2-(but-2-ynoylamino)ethyl]heptanoic acid
CID 107986729
4-[2-(hexa-2,4-dienoylamino)ethyl]heptanoic acid
CID 77033084
4-[2-[(5-oxopyrrolidin-3-yl)carbamoylamino]ethyl]heptanoic acid
CID 106191609
4-[2-(thiadiazole-4-carbonylamino)ethyl]heptanoic acid
CID 65214664
6-(2-chloroprop-2-enylcarbamoylamino)-4-ethylhexanoic acid
CID 113464801

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(carbamoylamino)ethylcarbamoylamino]ethyl]heptanoic acid?
The IUPAC name of 4-[2-[2-(carbamoylamino)ethylcarbamoylamino]ethyl]heptanoic acid (CID 83113037) is 4-[2-[2-(carbamoylamino)ethylcarbamoylamino]ethyl]heptanoic acid.
What is the SMILES notation for 4-[2-[2-(carbamoylamino)ethylcarbamoylamino]ethyl]heptanoic acid?
The canonical SMILES for 4-[2-[2-(carbamoylamino)ethylcarbamoylamino]ethyl]heptanoic acid is CCCC(CCNC(=O)NCCNC(N)=O)CCC(=O)O.
What is the InChIKey of 4-[2-[2-(carbamoylamino)ethylcarbamoylamino]ethyl]heptanoic acid?
The InChIKey is CXUVUJWFTCVLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O4/c1-2-3-10(4-5-11(18)19)6-7-16-13(21)17-9-8-15-12(14)20/h10H,2-9H2,1H3,(H,18,19)(H3,14,15,20)(H2,16,17,21).
What are the key properties of 4-[2-[2-(carbamoylamino)ethylcarbamoylamino]ethyl]heptanoic acid?
4-[2-[2-(carbamoylamino)ethylcarbamoylamino]ethyl]heptanoic acid has a molecular weight of 302.38 g/mol, XLogP of 0.63, 11 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(carbamoylamino)ethylcarbamoylamino]ethyl]heptanoic acid is sourced from PubChem (CID 83113037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).