2-cyclopropyl-2-[4-(dimethylamino)butylcarbamoylamino]acetic acid

C12H23N3O3 — CID 55107728

IUPAC2-cyclopropyl-2-[4-(dimethylamino)butylcarbamoylamino]acetic acid
SMILESCN(C)CCCCNC(=O)NC(C(=O)O)C1CC1
InChIInChI=1S/C12H23N3O3/c1-15(2)8-4-3-7-13-12(18)14-10(11(16)17)9-5-6-9/h9-10H,3-8H2,1-2H3,(H,16,17)(H2,13,14,18)
InChIKeyHBYIEWNAUWIIDK-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.49
Rot. Bonds8

About 2-cyclopropyl-2-[4-(dimethylamino)butylcarbamoylamino]acetic acid

2-cyclopropyl-2-[4-(dimethylamino)butylcarbamoylamino]acetic acid (PubChem CID 55107728) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-cyclopropyl-2-[4-(dimethylamino)butylcarbamoylamino]acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[4-(dimethylamino)butylcarbamoylamino]acetic acid
PubChem CID55107728
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name2-cyclopropyl-2-[4-(dimethylamino)butylcarbamoylamino]acetic acid
SMILESCN(C)CCCCNC(=O)NC(C(=O)O)C1CC1
InChIInChI=1S/C12H23N3O3/c1-15(2)8-4-3-7-13-12(18)14-10(11(16)17)9-5-6-9/h9-10H,3-8H2,1-2H3,(H,16,17)(H2,13,14,18)
InChIKeyHBYIEWNAUWIIDK-UHFFFAOYSA-N
XLogP0.49
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopropyl-2-[2-(dimethylamino)ethylcarbamoylamino]acetic acid
CID 62695644
2-cyclopropyl-2-(4-methylpentylcarbamoylamino)acetic acid
CID 63002690
2-cyclopropyl-2-[2-(diethylamino)ethylcarbamoylamino]acetic acid
CID 62710692
2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-2-cyclopropylacetic acid
CID 63316974
(2S)-2-[4-(dimethylamino)butylcarbamoylamino]propanoic acid
CID 78979186
(2S)-3-cyclopropyl-2-[3-(dimethylamino)propylcarbamoylamino]propanoic acid
CID 112734882
2-cyclohexyl-2-[3-(methylamino)propylcarbamoylamino]acetic acid
CID 61404684
2-cyclopropyl-2-[2-(dimethylamino)propylcarbamoylamino]acetic acid
CID 62711231
2-cyclopropyl-2-(2-propan-2-yloxyethylcarbamoylamino)acetic acid
CID 104763656
2-cyclopropyl-2-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]acetic acid
CID 79400967
(2S)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid
CID 61190739
(2R)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid
CID 80757649

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[4-(dimethylamino)butylcarbamoylamino]acetic acid?
The IUPAC name of 2-cyclopropyl-2-[4-(dimethylamino)butylcarbamoylamino]acetic acid (CID 55107728) is 2-cyclopropyl-2-[4-(dimethylamino)butylcarbamoylamino]acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-[4-(dimethylamino)butylcarbamoylamino]acetic acid?
The canonical SMILES for 2-cyclopropyl-2-[4-(dimethylamino)butylcarbamoylamino]acetic acid is CN(C)CCCCNC(=O)NC(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-[4-(dimethylamino)butylcarbamoylamino]acetic acid?
The InChIKey is HBYIEWNAUWIIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-15(2)8-4-3-7-13-12(18)14-10(11(16)17)9-5-6-9/h9-10H,3-8H2,1-2H3,(H,16,17)(H2,13,14,18).
What are the key properties of 2-cyclopropyl-2-[4-(dimethylamino)butylcarbamoylamino]acetic acid?
2-cyclopropyl-2-[4-(dimethylamino)butylcarbamoylamino]acetic acid has a molecular weight of 257.33 g/mol, XLogP of 0.49, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[4-(dimethylamino)butylcarbamoylamino]acetic acid is sourced from PubChem (CID 55107728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).