(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]butanoic acid

C17H29NO4 — CID 59287148

IUPAC(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]butanoic acid
SMILESC=CCCC[C@@H]1CCC[C@H]1OC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C17H29NO4/c1-5-6-7-9-12-10-8-11-13(12)22-16(21)18-14(15(19)20)17(2,3)4/h5,12-14H,1,6-11H2,2-4H3,(H,18,21)(H,19,20)/t12-,13-,14-/m1/s1
InChIKeyNDNVHBOKJUZBEG-MGPQQGTHSA-N
MW311.42 g/mol
LogP3.74
Rot. Bonds7

About (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]butanoic acid

(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]butanoic acid (PubChem CID 59287148) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]butanoic acid
PubChem CID59287148
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]butanoic acid
SMILESC=CCCC[C@@H]1CCC[C@H]1OC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C17H29NO4/c1-5-6-7-9-12-10-8-11-13(12)22-16(21)18-14(15(19)20)17(2,3)4/h5,12-14H,1,6-11H2,2-4H3,(H,18,21)(H,19,20)/t12-,13-,14-/m1/s1
InChIKeyNDNVHBOKJUZBEG-MGPQQGTHSA-N
XLogP3.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.74
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 (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-3,3-dimethyl-2-[[(1R,2R)-2-(4-oxobutyl)cyclopropyl]oxycarbonylamino]butanoic acid
CID 90058118
3,3-dimethyl-2-[(2-pent-4-enyl-3-bicyclo[3.1.1]heptanyl)oxycarbonylamino]butanoic acid
CID 123818101
(2S)-2-[[(1R,2R)-2-(4-hydroxybutyl)cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid
CID 90058117
(2S)-2-[[(1S,2R,3R,5S)-2-but-3-enyl-3-bicyclo[3.2.0]heptanyl]oxycarbonylamino]-3,3-dimethylbutanoic acid
CID 131996611
(2S)-2-cyclopentyl-2-[[(1R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]acetic acid
CID 118983364
(2S)-2-[2-(2-but-3-enylcyclopentyl)oxy-2-oxoethyl]-3,3-dimethylbutanoic acid
CID 58158064
2-(hex-5-enoxycarbonylamino)-3,3-dimethylbutanoic acid
CID 75113125
(2S)-3-(1H-indol-3-yl)-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]propanoic acid
CID 135017812
(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoic acid;2-methylpropan-2-amine
CID 127255361
tert-butyl (2S,3S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carboxylate
CID 137398319
(2S)-3,3-dimethyl-2-[[(1R,2E)-2-prop-2-enylidenecyclopropyl]oxycarbonylamino]butanoic acid
CID 163517318
(2S)-2-(hex-5-enylamino)-3,3-dimethylbutanoic acid
CID 58005101

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]butanoic acid (CID 59287148) is (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]butanoic acid is C=CCCC[C@@H]1CCC[C@H]1OC(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]butanoic acid?
The InChIKey is NDNVHBOKJUZBEG-MGPQQGTHSA-N. The full InChI is InChI=1S/C17H29NO4/c1-5-6-7-9-12-10-8-11-13(12)22-16(21)18-14(15(19)20)17(2,3)4/h5,12-14H,1,6-11H2,2-4H3,(H,18,21)(H,19,20)/t12-,13-,14-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]butanoic acid?
(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]butanoic acid has a molecular weight of 311.42 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]butanoic acid is sourced from PubChem (CID 59287148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).