(2S)-2-[[(1S,2R,3R,5S)-2-but-3-enyl-3-bicyclo[3.2.0]heptanyl]oxycarbonylamino]-3,3-dimethylbutanoic acid

C18H29NO4 — CID 131996611

IUPAC(2S)-2-[[(1S,2R,3R,5S)-2-but-3-enyl-3-bicyclo[3.2.0]heptanyl]oxycarbonylamino]-3,3-dimethylbutanoic acid
SMILESC=CCC[C@@H]1[C@H]2CC[C@H]2C[C@H]1OC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C18H29NO4/c1-5-6-7-13-12-9-8-11(12)10-14(13)23-17(22)19-15(16(20)21)18(2,3)4/h5,11-15H,1,6-10H2,2-4H3,(H,19,22)(H,20,21)/t11-,12-,13+,14+,15+/m0/s1
InChIKeyFHHTVLQKSHVNPU-VQJWOFKYSA-N
MW323.43 g/mol
LogP3.59
Rot. Bonds6

About (2S)-2-[[(1S,2R,3R,5S)-2-but-3-enyl-3-bicyclo[3.2.0]heptanyl]oxycarbonylamino]-3,3-dimethylbutanoic acid

(2S)-2-[[(1S,2R,3R,5S)-2-but-3-enyl-3-bicyclo[3.2.0]heptanyl]oxycarbonylamino]-3,3-dimethylbutanoic acid (PubChem CID 131996611) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is (2S)-2-[[(1S,2R,3R,5S)-2-but-3-enyl-3-bicyclo[3.2.0]heptanyl]oxycarbonylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S,2R,3R,5S)-2-but-3-enyl-3-bicyclo[3.2.0]heptanyl]oxycarbonylamino]-3,3-dimethylbutanoic acid
PubChem CID131996611
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name(2S)-2-[[(1S,2R,3R,5S)-2-but-3-enyl-3-bicyclo[3.2.0]heptanyl]oxycarbonylamino]-3,3-dimethylbutanoic acid
SMILESC=CCC[C@@H]1[C@H]2CC[C@H]2C[C@H]1OC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C18H29NO4/c1-5-6-7-13-12-9-8-11(12)10-14(13)23-17(22)19-15(16(20)21)18(2,3)4/h5,11-15H,1,6-10H2,2-4H3,(H,19,22)(H,20,21)/t11-,12-,13+,14+,15+/m0/s1
InChIKeyFHHTVLQKSHVNPU-VQJWOFKYSA-N
XLogP3.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S,2R,3R,5S)-2-but-3-enyl-3-bicyclo[3.2.0]heptanyl]oxycarbonylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[[(1S,2R,3R,5S)-2-but-3-enyl-3-bicyclo[3.2.0]heptanyl]oxycarbonylamino]-3,3-dimethylbutanoic acid (CID 131996611) is (2S)-2-[[(1S,2R,3R,5S)-2-but-3-enyl-3-bicyclo[3.2.0]heptanyl]oxycarbonylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(1S,2R,3R,5S)-2-but-3-enyl-3-bicyclo[3.2.0]heptanyl]oxycarbonylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[[(1S,2R,3R,5S)-2-but-3-enyl-3-bicyclo[3.2.0]heptanyl]oxycarbonylamino]-3,3-dimethylbutanoic acid is C=CCC[C@@H]1[C@H]2CC[C@H]2C[C@H]1OC(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-[[(1S,2R,3R,5S)-2-but-3-enyl-3-bicyclo[3.2.0]heptanyl]oxycarbonylamino]-3,3-dimethylbutanoic acid?
The InChIKey is FHHTVLQKSHVNPU-VQJWOFKYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-5-6-7-13-12-9-8-11(12)10-14(13)23-17(22)19-15(16(20)21)18(2,3)4/h5,11-15H,1,6-10H2,2-4H3,(H,19,22)(H,20,21)/t11-,12-,13+,14+,15+/m0/s1.
What are the key properties of (2S)-2-[[(1S,2R,3R,5S)-2-but-3-enyl-3-bicyclo[3.2.0]heptanyl]oxycarbonylamino]-3,3-dimethylbutanoic acid?
(2S)-2-[[(1S,2R,3R,5S)-2-but-3-enyl-3-bicyclo[3.2.0]heptanyl]oxycarbonylamino]-3,3-dimethylbutanoic acid has a molecular weight of 323.43 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S,2R,3R,5S)-2-but-3-enyl-3-bicyclo[3.2.0]heptanyl]oxycarbonylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 131996611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).