3,3-dimethyl-2-[(2-pent-4-enyl-3-bicyclo[3.1.1]heptanyl)oxycarbonylamino]butanoic acid

C19H31NO4 — CID 123818101

IUPAC3,3-dimethyl-2-[(2-pent-4-enyl-3-bicyclo[3.1.1]heptanyl)oxycarbonylamino]butanoic acid
SMILESC=CCCCC1C2CC(C2)CC1OC(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C19H31NO4/c1-5-6-7-8-14-13-9-12(10-13)11-15(14)24-18(23)20-16(17(21)22)19(2,3)4/h5,12-16H,1,6-11H2,2-4H3,(H,20,23)(H,21,22)
InChIKeyBFQXHXRMRQHCMV-UHFFFAOYSA-N
MW337.46 g/mol
LogP3.98
Rot. Bonds7

About 3,3-dimethyl-2-[(2-pent-4-enyl-3-bicyclo[3.1.1]heptanyl)oxycarbonylamino]butanoic acid

3,3-dimethyl-2-[(2-pent-4-enyl-3-bicyclo[3.1.1]heptanyl)oxycarbonylamino]butanoic acid (PubChem CID 123818101) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(2-pent-4-enyl-3-bicyclo[3.1.1]heptanyl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(2-pent-4-enyl-3-bicyclo[3.1.1]heptanyl)oxycarbonylamino]butanoic acid
PubChem CID123818101
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name3,3-dimethyl-2-[(2-pent-4-enyl-3-bicyclo[3.1.1]heptanyl)oxycarbonylamino]butanoic acid
SMILESC=CCCCC1C2CC(C2)CC1OC(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C19H31NO4/c1-5-6-7-8-14-13-9-12(10-13)11-15(14)24-18(23)20-16(17(21)22)19(2,3)4/h5,12-16H,1,6-11H2,2-4H3,(H,20,23)(H,21,22)
InChIKeyBFQXHXRMRQHCMV-UHFFFAOYSA-N
XLogP3.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,3-dimethyl-2-[(2-pent-4-enyl-3-bicyclo[3.1.1]heptanyl)oxycarbonylamino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-3,3-dimethyl-2-[2-oxo-2-[[(2S,3R)-2-pent-4-enyl-3-bicyclo[3.1.1]heptanyl]oxy]ethyl]butanoic acid
CID 157168817
(2S)-2-[[(1S,2R,3R,5S)-2-but-3-enyl-3-bicyclo[3.2.0]heptanyl]oxycarbonylamino]-3,3-dimethylbutanoic acid
CID 131996611
(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]butanoic acid
CID 59287148
(2S)-3,3-dimethyl-2-[[(1R,2R)-2-(4-oxobutyl)cyclopropyl]oxycarbonylamino]butanoic acid
CID 90058118
(2S)-2-[[(1R,2R)-2-(4-hydroxybutyl)cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid
CID 90058117
2-(hex-5-enoxycarbonylamino)-3,3-dimethylbutanoic acid
CID 75113125
(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoic acid;2-methylpropan-2-amine
CID 127255361
(2S)-3,3-dimethyl-2-[[(1R,2E)-2-prop-2-enylidenecyclopropyl]oxycarbonylamino]butanoic acid
CID 163517318
(2S)-2-cyclopentyl-2-[[(1R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]acetic acid
CID 118983364
(2S)-2-(hex-5-enylamino)-3,3-dimethylbutanoic acid
CID 58005101
(2R)-3,3-dimethyl-2-(pent-4-enoylamino)butanoic acid
CID 103926333
methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 129014185

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(2-pent-4-enyl-3-bicyclo[3.1.1]heptanyl)oxycarbonylamino]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(2-pent-4-enyl-3-bicyclo[3.1.1]heptanyl)oxycarbonylamino]butanoic acid (CID 123818101) is 3,3-dimethyl-2-[(2-pent-4-enyl-3-bicyclo[3.1.1]heptanyl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(2-pent-4-enyl-3-bicyclo[3.1.1]heptanyl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(2-pent-4-enyl-3-bicyclo[3.1.1]heptanyl)oxycarbonylamino]butanoic acid is C=CCCCC1C2CC(C2)CC1OC(=O)NC(C(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[(2-pent-4-enyl-3-bicyclo[3.1.1]heptanyl)oxycarbonylamino]butanoic acid?
The InChIKey is BFQXHXRMRQHCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4/c1-5-6-7-8-14-13-9-12(10-13)11-15(14)24-18(23)20-16(17(21)22)19(2,3)4/h5,12-16H,1,6-11H2,2-4H3,(H,20,23)(H,21,22).
What are the key properties of 3,3-dimethyl-2-[(2-pent-4-enyl-3-bicyclo[3.1.1]heptanyl)oxycarbonylamino]butanoic acid?
3,3-dimethyl-2-[(2-pent-4-enyl-3-bicyclo[3.1.1]heptanyl)oxycarbonylamino]butanoic acid has a molecular weight of 337.46 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(2-pent-4-enyl-3-bicyclo[3.1.1]heptanyl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 123818101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).