3-[(2-tert-butyloxan-3-yl)methylcarbamoyl-methylamino]propanoic acid

C15H28N2O4 — CID 122002792

IUPAC3-[(2-tert-butyloxan-3-yl)methylcarbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C15H28N2O4/c1-15(2,3)13-11(6-5-9-21-13)10-16-14(20)17(4)8-7-12(18)19/h11,13H,5-10H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyUGWZUSMHHKFIPN-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.94
Rot. Bonds5

About 3-[(2-tert-butyloxan-3-yl)methylcarbamoyl-methylamino]propanoic acid

3-[(2-tert-butyloxan-3-yl)methylcarbamoyl-methylamino]propanoic acid (PubChem CID 122002792) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is 3-[(2-tert-butyloxan-3-yl)methylcarbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-tert-butyloxan-3-yl)methylcarbamoyl-methylamino]propanoic acid
PubChem CID122002792
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Name3-[(2-tert-butyloxan-3-yl)methylcarbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C15H28N2O4/c1-15(2,3)13-11(6-5-9-21-13)10-16-14(20)17(4)8-7-12(18)19/h11,13H,5-10H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyUGWZUSMHHKFIPN-UHFFFAOYSA-N
XLogP1.94
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-1-cycloheptyl-1-methylurea
CID 99809170
3-[(2,3-dimethylcyclohexyl)methylcarbamoyl-methylamino]propanoic acid
CID 122012715
3-[(2-tert-butyloxan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylurea
CID 86972546
1-amino-N-[(2-tert-butyloxan-3-yl)methyl]cyclopropane-1-carboxamide;hydrochloride
CID 119795864
2-[[[(2-tert-butyloxan-3-yl)methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111623604
7-amino-N-[(2-tert-butyloxan-3-yl)methyl]heptanamide;hydrochloride
CID 119795866
3-[methyl-[(2S)-oxolane-2-carbonyl]amino]propanoic acid
CID 93398627
1-[(2-tert-butyloxan-3-yl)methyl]-2,3-dimethylguanidine
CID 111428538
(3R)-N-[[(2R,3R)-2-tert-butyloxan-3-yl]methyl]piperidine-3-carboxamide
CID 124595857
6-[(2-tert-butyloxan-3-yl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 119186019
N-[2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111623824
4-(aminomethyl)-N-[(2-tert-butyloxan-3-yl)methyl]benzamide
CID 119330460

Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyloxan-3-yl)methylcarbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[(2-tert-butyloxan-3-yl)methylcarbamoyl-methylamino]propanoic acid (CID 122002792) is 3-[(2-tert-butyloxan-3-yl)methylcarbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(2-tert-butyloxan-3-yl)methylcarbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(2-tert-butyloxan-3-yl)methylcarbamoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)NCC1CCCOC1C(C)(C)C.
What is the InChIKey of 3-[(2-tert-butyloxan-3-yl)methylcarbamoyl-methylamino]propanoic acid?
The InChIKey is UGWZUSMHHKFIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-15(2,3)13-11(6-5-9-21-13)10-16-14(20)17(4)8-7-12(18)19/h11,13H,5-10H2,1-4H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(2-tert-butyloxan-3-yl)methylcarbamoyl-methylamino]propanoic acid?
3-[(2-tert-butyloxan-3-yl)methylcarbamoyl-methylamino]propanoic acid has a molecular weight of 300.40 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyloxan-3-yl)methylcarbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122002792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).