4-(2-acetamidoethylcarbamoylamino)butanoic acid

C9H17N3O4 — CID 61201692

IUPAC4-(2-acetamidoethylcarbamoylamino)butanoic acid
SMILESCC(=O)NCCNC(=O)NCCCC(=O)O
InChIInChI=1S/C9H17N3O4/c1-7(13)10-5-6-12-9(16)11-4-2-3-8(14)15/h2-6H2,1H3,(H,10,13)(H,14,15)(H2,11,12,16)
InChIKeyUREJWSWYRNSBHA-UHFFFAOYSA-N
MW231.25 g/mol
LogP-0.71
Rot. Bonds7

About 4-(2-acetamidoethylcarbamoylamino)butanoic acid

4-(2-acetamidoethylcarbamoylamino)butanoic acid (PubChem CID 61201692) has the molecular formula C9H17N3O4 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-(2-acetamidoethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-(2-acetamidoethylcarbamoylamino)butanoic acid
PubChem CID61201692
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Name4-(2-acetamidoethylcarbamoylamino)butanoic acid
SMILESCC(=O)NCCNC(=O)NCCCC(=O)O
InChIInChI=1S/C9H17N3O4/c1-7(13)10-5-6-12-9(16)11-4-2-3-8(14)15/h2-6H2,1H3,(H,10,13)(H,14,15)(H2,11,12,16)
InChIKeyUREJWSWYRNSBHA-UHFFFAOYSA-N
XLogP-0.71
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-0.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-acetamidobutylcarbamoylamino)butyl]acetamide
CID 144980902
6-acetamidohexanoic acid;methane
CID 163527023
4-(pentylcarbamoylamino)butanoic acid
CID 28511535
4-[(3-methoxy-3-oxopropyl)carbamoylamino]butanoic acid
CID 61300129
4-(prop-1-en-2-ylcarbamoylamino)butanoic acid
CID 108910206
4-(prop-2-ynylcarbamoylamino)butanoic acid
CID 61192126
6-[6-(6-acetamidohexanoylamino)hexanoylamino]hexanoic acid
CID 59079185
N-[2-(3-oxobutylcarbamoylamino)ethyl]acetamide
CID 108895197
4-[(3-amino-3-oxopropyl)carbamoylamino]butanoic acid
CID 61202832
N-(3-acetamidopropyl)acetamide
CID 5147555
7-(butylcarbamoylamino)heptanoic acid
CID 28786256
4-(tert-butylcarbamoylamino)butanoic acid
CID 2185486

Frequently Asked Questions

What is the IUPAC name of 4-(2-acetamidoethylcarbamoylamino)butanoic acid?
The IUPAC name of 4-(2-acetamidoethylcarbamoylamino)butanoic acid (CID 61201692) is 4-(2-acetamidoethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-(2-acetamidoethylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-(2-acetamidoethylcarbamoylamino)butanoic acid is CC(=O)NCCNC(=O)NCCCC(=O)O.
What is the InChIKey of 4-(2-acetamidoethylcarbamoylamino)butanoic acid?
The InChIKey is UREJWSWYRNSBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4/c1-7(13)10-5-6-12-9(16)11-4-2-3-8(14)15/h2-6H2,1H3,(H,10,13)(H,14,15)(H2,11,12,16).
What are the key properties of 4-(2-acetamidoethylcarbamoylamino)butanoic acid?
4-(2-acetamidoethylcarbamoylamino)butanoic acid has a molecular weight of 231.25 g/mol, XLogP of -0.71, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetamidoethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 61201692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).