(1S,3aR,4S,7R,7aS)-2-[(2S)-2-amino-3-cyclopropyl-3-methylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxylic acid

C19H30N2O3 — CID 167425114

IUPAC(1S,3aR,4S,7R,7aS)-2-[(2S)-2-amino-3-cyclopropyl-3-methylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxylic acid
SMILESC[C@@H]1C=C[C@H](C)[C@H]2CN(C(=O)[C@@H](N)C(C)(C)C3CC3)[C@H](C(=O)O)[C@H]21
InChIInChI=1S/C19H30N2O3/c1-10-5-6-11(2)14-13(10)9-21(15(14)18(23)24)17(22)16(20)19(3,4)12-7-8-12/h5-6,10-16H,7-9,20H2,1-4H3,(H,23,24)/t10-,11+,13+,14-,15-,16+/m0/s1
InChIKeyVAPFMYPYVBSJAP-BWWHORKDSA-N
MW334.46 g/mol
LogP2.12
Rot. Bonds4

About (1S,3aR,4S,7R,7aS)-2-[(2S)-2-amino-3-cyclopropyl-3-methylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxylic acid

(1S,3aR,4S,7R,7aS)-2-[(2S)-2-amino-3-cyclopropyl-3-methylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxylic acid (PubChem CID 167425114) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1S,3aR,4S,7R,7aS)-2-[(2S)-2-amino-3-cyclopropyl-3-methylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3aR,4S,7R,7aS)-2-[(2S)-2-amino-3-cyclopropyl-3-methylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxylic acid
PubChem CID167425114
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name(1S,3aR,4S,7R,7aS)-2-[(2S)-2-amino-3-cyclopropyl-3-methylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxylic acid
SMILESC[C@@H]1C=C[C@H](C)[C@H]2CN(C(=O)[C@@H](N)C(C)(C)C3CC3)[C@H](C(=O)O)[C@H]21
InChIInChI=1S/C19H30N2O3/c1-10-5-6-11(2)14-13(10)9-21(15(14)18(23)24)17(22)16(20)19(3,4)12-7-8-12/h5-6,10-16H,7-9,20H2,1-4H3,(H,23,24)/t10-,11+,13+,14-,15-,16+/m0/s1
InChIKeyVAPFMYPYVBSJAP-BWWHORKDSA-N
XLogP2.12
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3aR,4S,7R,7aS)-2-[(2S)-2-amino-3-cyclopropyl-3-methylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,4S,7R,7aS)-2-[(2S)-2-amino-3-cyclopropyl-3-methylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxylic acid?
The IUPAC name of (1S,3aR,4S,7R,7aS)-2-[(2S)-2-amino-3-cyclopropyl-3-methylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxylic acid (CID 167425114) is (1S,3aR,4S,7R,7aS)-2-[(2S)-2-amino-3-cyclopropyl-3-methylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxylic acid.
What is the SMILES notation for (1S,3aR,4S,7R,7aS)-2-[(2S)-2-amino-3-cyclopropyl-3-methylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxylic acid?
The canonical SMILES for (1S,3aR,4S,7R,7aS)-2-[(2S)-2-amino-3-cyclopropyl-3-methylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxylic acid is C[C@@H]1C=C[C@H](C)[C@H]2CN(C(=O)[C@@H](N)C(C)(C)C3CC3)[C@H](C(=O)O)[C@H]21.
What is the InChIKey of (1S,3aR,4S,7R,7aS)-2-[(2S)-2-amino-3-cyclopropyl-3-methylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxylic acid?
The InChIKey is VAPFMYPYVBSJAP-BWWHORKDSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-10-5-6-11(2)14-13(10)9-21(15(14)18(23)24)17(22)16(20)19(3,4)12-7-8-12/h5-6,10-16H,7-9,20H2,1-4H3,(H,23,24)/t10-,11+,13+,14-,15-,16+/m0/s1.
What are the key properties of (1S,3aR,4S,7R,7aS)-2-[(2S)-2-amino-3-cyclopropyl-3-methylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxylic acid?
(1S,3aR,4S,7R,7aS)-2-[(2S)-2-amino-3-cyclopropyl-3-methylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxylic acid has a molecular weight of 334.46 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,4S,7R,7aS)-2-[(2S)-2-amino-3-cyclopropyl-3-methylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxylic acid is sourced from PubChem (CID 167425114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).