3-[[benzyl(2,2-dimethylpropyl)carbamoyl]amino]propanoic acid

C16H24N2O3 — CID 122019025

IUPAC3-[[benzyl(2,2-dimethylpropyl)carbamoyl]amino]propanoic acid
SMILESCC(C)(C)CN(Cc1ccccc1)C(=O)NCCC(=O)O
InChIInChI=1S/C16H24N2O3/c1-16(2,3)12-18(11-13-7-5-4-6-8-13)15(21)17-10-9-14(19)20/h4-8H,9-12H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyFDTWGANQCVCRNO-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.72
Rot. Bonds6

About 3-[[benzyl(2,2-dimethylpropyl)carbamoyl]amino]propanoic acid

3-[[benzyl(2,2-dimethylpropyl)carbamoyl]amino]propanoic acid (PubChem CID 122019025) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[[benzyl(2,2-dimethylpropyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[benzyl(2,2-dimethylpropyl)carbamoyl]amino]propanoic acid
PubChem CID122019025
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[[benzyl(2,2-dimethylpropyl)carbamoyl]amino]propanoic acid
SMILESCC(C)(C)CN(Cc1ccccc1)C(=O)NCCC(=O)O
InChIInChI=1S/C16H24N2O3/c1-16(2,3)12-18(11-13-7-5-4-6-8-13)15(21)17-10-9-14(19)20/h4-8H,9-12H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyFDTWGANQCVCRNO-UHFFFAOYSA-N
XLogP2.72
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[bis(2,2-dimethylpropyl)carbamoylamino]propanoic acid
CID 122017989
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CID 122021626
6-[[benzyl(ethyl)carbamoyl]amino]hexanoic acid
CID 61185010
4-[[benzyl(2-methylprop-2-enyl)carbamoyl]amino]butanoic acid
CID 122022564
4-[benzyl(2,2-dimethylpropyl)amino]butanoic acid
CID 119135308
2-[benzyl(2,2-dimethylpropyl)amino]acetic acid
CID 119135307
2-[benzyl(4,4-dimethylpentanoyl)amino]acetic acid
CID 119196880
4-[[benzyl(methyl)carbamoyl]amino]butanoic acid
CID 28511357
N-(2,2-dimethylpropyl)-N-ethylbenzamide;ethane
CID 142910544
4-[benzyl-(2-methyl-2-sulfanylpropyl)amino]-4-oxobutanoic acid
CID 22574508
1,1-dibenzyl-3-[2-(4-methylphenyl)ethyl]urea
CID 108891110
4-[[benzyl(cyclobutylmethyl)carbamoyl]amino]butanoic acid
CID 122021483

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl(2,2-dimethylpropyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[[benzyl(2,2-dimethylpropyl)carbamoyl]amino]propanoic acid (CID 122019025) is 3-[[benzyl(2,2-dimethylpropyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[benzyl(2,2-dimethylpropyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[[benzyl(2,2-dimethylpropyl)carbamoyl]amino]propanoic acid is CC(C)(C)CN(Cc1ccccc1)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[benzyl(2,2-dimethylpropyl)carbamoyl]amino]propanoic acid?
The InChIKey is FDTWGANQCVCRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-16(2,3)12-18(11-13-7-5-4-6-8-13)15(21)17-10-9-14(19)20/h4-8H,9-12H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 3-[[benzyl(2,2-dimethylpropyl)carbamoyl]amino]propanoic acid?
3-[[benzyl(2,2-dimethylpropyl)carbamoyl]amino]propanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl(2,2-dimethylpropyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122019025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).