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

C12H22N2O4 — CID 113363068

IUPAC2-[3-(cyclopropylmethoxy)propylcarbamoylamino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)NCCCOCC1CC1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-12(2,10(15)16)14-11(17)13-6-3-7-18-8-9-4-5-9/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyLSECUTPXUKBNPQ-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.97
Rot. Bonds8

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

2-[3-(cyclopropylmethoxy)propylcarbamoylamino]-2-methylpropanoic acid (PubChem CID 113363068) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[3-(cyclopropylmethoxy)propylcarbamoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-(cyclopropylmethoxy)propylcarbamoylamino]-2-methylpropanoic acid
PubChem CID113363068
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-[3-(cyclopropylmethoxy)propylcarbamoylamino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)NCCCOCC1CC1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-12(2,10(15)16)14-11(17)13-6-3-7-18-8-9-4-5-9/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyLSECUTPXUKBNPQ-UHFFFAOYSA-N
XLogP0.97
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
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

ethyl 2-[3-(cyclopropylmethoxy)propylcarbamoylamino]acetate
CID 103603734
2-[3-(cyclopropylmethoxy)propylcarbamoylamino]butanoic acid
CID 103994493
3-amino-N-[3-(cyclopropylmethoxy)propyl]-2,2-dimethyl-3-sulfanylidenepropanamide
CID 114098055
(1-methoxy-2-methylpropan-2-yl) N-[3-(cyclopropylmethoxy)propyl]carbamate
CID 145468191
N-[3-(cyclopropylmethoxy)propyl]-2-methoxypropanamide
CID 115588529
2-methyl-2-(pentylcarbamoylamino)propanoic acid
CID 18070358
2-methyl-2-(oxan-4-ylmethylcarbamoylamino)propanoic acid
CID 62385844
1-tert-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 110966907
(2S)-2-amino-N-[3-(cyclopropylmethoxy)propyl]-4-methylpentanamide
CID 61155391
N-[3-(cyclopropylmethoxy)propyl]-3-(propan-2-ylamino)propanamide
CID 60852522
2-bromo-N-[3-(cyclopropylmethoxy)propyl]butanamide
CID 62854201
1-[3-(cyclopropylmethoxy)propyl]-3-(2,6-dimethylphenyl)urea
CID 47133545

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylmethoxy)propylcarbamoylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[3-(cyclopropylmethoxy)propylcarbamoylamino]-2-methylpropanoic acid (CID 113363068) is 2-[3-(cyclopropylmethoxy)propylcarbamoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-(cyclopropylmethoxy)propylcarbamoylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-(cyclopropylmethoxy)propylcarbamoylamino]-2-methylpropanoic acid is CC(C)(NC(=O)NCCCOCC1CC1)C(=O)O.
What is the InChIKey of 2-[3-(cyclopropylmethoxy)propylcarbamoylamino]-2-methylpropanoic acid?
The InChIKey is LSECUTPXUKBNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-12(2,10(15)16)14-11(17)13-6-3-7-18-8-9-4-5-9/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-[3-(cyclopropylmethoxy)propylcarbamoylamino]-2-methylpropanoic acid?
2-[3-(cyclopropylmethoxy)propylcarbamoylamino]-2-methylpropanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.97, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropylmethoxy)propylcarbamoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 113363068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).