3,3-dimethyl-2-(3-phenylpropylcarbamoylamino)butanoic acid

C16H24N2O3 — CID 61205206

IUPAC3,3-dimethyl-2-(3-phenylpropylcarbamoylamino)butanoic acid
SMILESCC(C)(C)C(NC(=O)NCCCc1ccccc1)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-16(2,3)13(14(19)20)18-15(21)17-11-7-10-12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyRLTVXLDKVXTQPI-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.42
Rot. Bonds6

About 3,3-dimethyl-2-(3-phenylpropylcarbamoylamino)butanoic acid

3,3-dimethyl-2-(3-phenylpropylcarbamoylamino)butanoic acid (PubChem CID 61205206) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3,3-dimethyl-2-(3-phenylpropylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(3-phenylpropylcarbamoylamino)butanoic acid
PubChem CID61205206
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3,3-dimethyl-2-(3-phenylpropylcarbamoylamino)butanoic acid
SMILESCC(C)(C)C(NC(=O)NCCCc1ccccc1)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-16(2,3)13(14(19)20)18-15(21)17-11-7-10-12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyRLTVXLDKVXTQPI-UHFFFAOYSA-N
XLogP2.42
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3,3-dimethyl-2-(2-phenylethylcarbamoylamino)butanoic acid
CID 103927529
(2S)-3,3-dimethyl-2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
CID 61204039
3-(tert-butylamino)-N-(3-phenylpropyl)propanamide
CID 60913635
1-ethyl-3-(3-phenylpropyl)urea
CID 11769661
3-amino-2,2,3-trimethyl-N-(3-phenylpropyl)butanamide
CID 65269650
(2R)-3,3-dimethyl-2-(5-methylhexylcarbamoylamino)butanoic acid
CID 103928213
(2S)-2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 114162518
1-(dicyclopropylmethyl)-3-(3-phenylpropyl)urea
CID 36509029
(2R)-2-(2-aminoethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927689
3-hydroxy-3-methyl-4-(3-phenylpropylcarbamoylamino)butanoic acid
CID 66001412
(2S)-2-cyano-3,3-dimethyl-N-(3-phenylpropyl)butanamide
CID 100971597
1-(4-tert-butylphenyl)-3-(3-phenylpropyl)urea
CID 108884934

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(3-phenylpropylcarbamoylamino)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(3-phenylpropylcarbamoylamino)butanoic acid (CID 61205206) is 3,3-dimethyl-2-(3-phenylpropylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(3-phenylpropylcarbamoylamino)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(3-phenylpropylcarbamoylamino)butanoic acid is CC(C)(C)C(NC(=O)NCCCc1ccccc1)C(=O)O.
What is the InChIKey of 3,3-dimethyl-2-(3-phenylpropylcarbamoylamino)butanoic acid?
The InChIKey is RLTVXLDKVXTQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-16(2,3)13(14(19)20)18-15(21)17-11-7-10-12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3,3-dimethyl-2-(3-phenylpropylcarbamoylamino)butanoic acid?
3,3-dimethyl-2-(3-phenylpropylcarbamoylamino)butanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(3-phenylpropylcarbamoylamino)butanoic acid is sourced from PubChem (CID 61205206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).