4-(diethylcarbamoylamino)butanoic acid

C9H18N2O3 — CID 28511499

IUPAC4-(diethylcarbamoylamino)butanoic acid
SMILESCCN(CC)C(=O)NCCCC(=O)O
InChIInChI=1S/C9H18N2O3/c1-3-11(4-2)9(14)10-7-5-6-8(12)13/h3-7H2,1-2H3,(H,10,14)(H,12,13)
InChIKeyNGYGWDQRZCIGGH-UHFFFAOYSA-N
MW202.25 g/mol
LogP0.90
Rot. Bonds6

About 4-(diethylcarbamoylamino)butanoic acid

4-(diethylcarbamoylamino)butanoic acid (PubChem CID 28511499) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is 4-(diethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-(diethylcarbamoylamino)butanoic acid
PubChem CID28511499
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name4-(diethylcarbamoylamino)butanoic acid
SMILESCCN(CC)C(=O)NCCCC(=O)O
InChIInChI=1S/C9H18N2O3/c1-3-11(4-2)9(14)10-7-5-6-8(12)13/h3-7H2,1-2H3,(H,10,14)(H,12,13)
InChIKeyNGYGWDQRZCIGGH-UHFFFAOYSA-N
XLogP0.90
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[[(2-amino-2-oxoethyl)-ethylcarbamoyl]amino]pentanoic acid
CID 103103549
7-[[ethyl(2-hydroxyethyl)carbamoyl]amino]heptanoic acid
CID 61207638
4-[[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]amino]butanoic acid
CID 122022763
3-[(5-amino-5-oxopentyl)carbamoyl-ethylamino]propanoic acid
CID 106238668
3-[ethyl(propylcarbamoyl)amino]propanoic acid
CID 61007804
6-(dipropylcarbamoylamino)hexanoic acid
CID 61181306
6-[[benzyl(ethyl)carbamoyl]amino]hexanoic acid
CID 61185010
4-[[methyl(propyl)carbamoyl]amino]butanoic acid
CID 61195680
3-[ethyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]propanoic acid
CID 106038851
4-[[2-(4-bromophenoxy)ethyl-ethylcarbamoyl]amino]butanoic acid
CID 122023110
4-[[(3-chlorophenyl)methyl-ethylcarbamoyl]amino]butanoic acid
CID 122021633
4-[[ethyl-[2-(1,3-thiazol-2-yl)ethyl]carbamoyl]amino]butanoic acid
CID 122023020

Frequently Asked Questions

What is the IUPAC name of 4-(diethylcarbamoylamino)butanoic acid?
The IUPAC name of 4-(diethylcarbamoylamino)butanoic acid (CID 28511499) is 4-(diethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-(diethylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-(diethylcarbamoylamino)butanoic acid is CCN(CC)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-(diethylcarbamoylamino)butanoic acid?
The InChIKey is NGYGWDQRZCIGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-3-11(4-2)9(14)10-7-5-6-8(12)13/h3-7H2,1-2H3,(H,10,14)(H,12,13).
What are the key properties of 4-(diethylcarbamoylamino)butanoic acid?
4-(diethylcarbamoylamino)butanoic acid has a molecular weight of 202.25 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 28511499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).