2-[3-(cyclopropylamino)propylcarbamoylamino]hexanoic acid

C13H25N3O3 — CID 61404756

IUPAC2-[3-(cyclopropylamino)propylcarbamoylamino]hexanoic acid
SMILESCCCCC(NC(=O)NCCCNC1CC1)C(=O)O
InChIInChI=1S/C13H25N3O3/c1-2-3-5-11(12(17)18)16-13(19)15-9-4-8-14-10-6-7-10/h10-11,14H,2-9H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyYEORASMCMQISMA-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.07
Rot. Bonds10

About 2-[3-(cyclopropylamino)propylcarbamoylamino]hexanoic acid

2-[3-(cyclopropylamino)propylcarbamoylamino]hexanoic acid (PubChem CID 61404756) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[3-(cyclopropylamino)propylcarbamoylamino]hexanoic acid.

Molecular Properties

Compound Name2-[3-(cyclopropylamino)propylcarbamoylamino]hexanoic acid
PubChem CID61404756
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name2-[3-(cyclopropylamino)propylcarbamoylamino]hexanoic acid
SMILESCCCCC(NC(=O)NCCCNC1CC1)C(=O)O
InChIInChI=1S/C13H25N3O3/c1-2-3-5-11(12(17)18)16-13(19)15-9-4-8-14-10-6-7-10/h10-11,14H,2-9H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyYEORASMCMQISMA-UHFFFAOYSA-N
XLogP1.07
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-(cyclopropylamino)propylcarbamoylamino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[3-(cyclopropylamino)propylcarbamoylamino]hexanedioic acid
CID 107838733
(2S)-2-(butylcarbamoylamino)hexanoic acid
CID 107144861
(2R)-2-[3-(cyclopropylamino)propylcarbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107826543
2-[(5-amino-5-oxopentyl)carbamoylamino]hexanoic acid
CID 106239123
(2S)-2-(ethylcarbamoylamino)hexanoic acid
CID 93057097
2-(2-cyclohexylethylcarbamoylamino)hexanoic acid
CID 61206108
(2S)-2-[(3-amino-3-oxopropyl)carbamoylamino]hexanoic acid
CID 107145514
(2S)-2-[3-(cyclopropylamino)propylcarbamoylamino]-3-methylbutanoic acid
CID 61408013
(2S)-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)hexanoic acid
CID 107146051
5-amino-2-(butylcarbamoylamino)-5-oxopentanoic acid
CID 43210525
(2S)-2-[2-(3-methylcyclohexyl)ethylcarbamoylamino]hexanoic acid
CID 107146159
(2S)-2-[(4-amino-4-oxobutyl)carbamoylamino]pentanoic acid
CID 107566288

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylamino)propylcarbamoylamino]hexanoic acid?
The IUPAC name of 2-[3-(cyclopropylamino)propylcarbamoylamino]hexanoic acid (CID 61404756) is 2-[3-(cyclopropylamino)propylcarbamoylamino]hexanoic acid.
What is the SMILES notation for 2-[3-(cyclopropylamino)propylcarbamoylamino]hexanoic acid?
The canonical SMILES for 2-[3-(cyclopropylamino)propylcarbamoylamino]hexanoic acid is CCCCC(NC(=O)NCCCNC1CC1)C(=O)O.
What is the InChIKey of 2-[3-(cyclopropylamino)propylcarbamoylamino]hexanoic acid?
The InChIKey is YEORASMCMQISMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-2-3-5-11(12(17)18)16-13(19)15-9-4-8-14-10-6-7-10/h10-11,14H,2-9H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[3-(cyclopropylamino)propylcarbamoylamino]hexanoic acid?
2-[3-(cyclopropylamino)propylcarbamoylamino]hexanoic acid has a molecular weight of 271.36 g/mol, XLogP of 1.07, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropylamino)propylcarbamoylamino]hexanoic acid is sourced from PubChem (CID 61404756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).