2-[3-(cyclopropylmethoxy)propylcarbamoylamino]butanoic acid

C12H22N2O4 — CID 103994493

IUPAC2-[3-(cyclopropylmethoxy)propylcarbamoylamino]butanoic acid
SMILESCCC(NC(=O)NCCCOCC1CC1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-2-10(11(15)16)14-12(17)13-6-3-7-18-8-9-4-5-9/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyBHZRNMACQOCWRY-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.97
Rot. Bonds9

About 2-[3-(cyclopropylmethoxy)propylcarbamoylamino]butanoic acid

2-[3-(cyclopropylmethoxy)propylcarbamoylamino]butanoic acid (PubChem CID 103994493) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[3-(cyclopropylmethoxy)propylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-[3-(cyclopropylmethoxy)propylcarbamoylamino]butanoic acid
PubChem CID103994493
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-[3-(cyclopropylmethoxy)propylcarbamoylamino]butanoic acid
SMILESCCC(NC(=O)NCCCOCC1CC1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-2-10(11(15)16)14-12(17)13-6-3-7-18-8-9-4-5-9/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyBHZRNMACQOCWRY-UHFFFAOYSA-N
XLogP0.97
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.97
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-bromo-N-[3-(cyclopropylmethoxy)propyl]butanamide
CID 62854201
2-[3-(cyclopropylmethoxy)propylcarbamoylamino]-2-methylpropanoic acid
CID 113363068
methyl 2-[3-(cyclopropylmethoxy)propylamino]butanoate
CID 115352329
2-amino-N-[3-(cyclopropylmethoxy)propyl]-3-methylpentanamide
CID 43515321
(2S)-2-(3-propoxypropylcarbamoylamino)pentanedioic acid
CID 82944278
ethyl 2-[3-(cyclopropylmethoxy)propylcarbamoylamino]acetate
CID 103603734
N-[3-(cyclopropylmethoxy)propyl]-2-methoxypropanamide
CID 115588529
(2S)-2-(2-carbamoyloxyethylcarbamoylamino)butanoic acid
CID 83205276
(2R)-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
CID 106039191
(2R)-2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]butanoic acid
CID 79401646
(2R)-2-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]butanoic acid
CID 106239604
2-(oxan-4-ylmethylcarbamoylamino)butanoic acid
CID 63708074

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylmethoxy)propylcarbamoylamino]butanoic acid?
The IUPAC name of 2-[3-(cyclopropylmethoxy)propylcarbamoylamino]butanoic acid (CID 103994493) is 2-[3-(cyclopropylmethoxy)propylcarbamoylamino]butanoic acid.
What is the SMILES notation for 2-[3-(cyclopropylmethoxy)propylcarbamoylamino]butanoic acid?
The canonical SMILES for 2-[3-(cyclopropylmethoxy)propylcarbamoylamino]butanoic acid is CCC(NC(=O)NCCCOCC1CC1)C(=O)O.
What is the InChIKey of 2-[3-(cyclopropylmethoxy)propylcarbamoylamino]butanoic acid?
The InChIKey is BHZRNMACQOCWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-2-10(11(15)16)14-12(17)13-6-3-7-18-8-9-4-5-9/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-[3-(cyclopropylmethoxy)propylcarbamoylamino]butanoic acid?
2-[3-(cyclopropylmethoxy)propylcarbamoylamino]butanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.97, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropylmethoxy)propylcarbamoylamino]butanoic acid is sourced from PubChem (CID 103994493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).